Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262326/Gau-34784.inp" -scrdir="/scratch/webmo-1704971/262326/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 34787. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ----------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol) ----------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=3,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=3,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------- C20H24N2 dimine glyoxal mesitylamine (MeOH) ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 C 6 B8 5 A7 4 D6 0 H 9 B9 6 A8 5 D7 0 H 9 B10 6 A9 5 D8 0 H 9 B11 6 A10 5 D9 0 N 5 B12 4 A11 3 D10 0 C 13 B13 5 A12 4 D11 0 C 14 B14 13 A13 5 D12 0 N 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 C 22 B22 21 A21 20 D20 0 H 23 B23 22 A22 21 D21 0 H 23 B24 22 A23 21 D22 0 H 23 B25 22 A24 21 D23 0 H 21 B26 20 A25 19 D24 0 C 20 B27 19 A26 18 D25 0 H 28 B28 20 A27 19 D26 0 H 28 B29 20 A28 19 D27 0 H 28 B30 20 A29 19 D28 0 H 19 B31 18 A30 17 D29 0 C 18 B32 17 A31 22 D30 0 H 33 B33 18 A32 17 D31 0 H 33 B34 18 A33 17 D32 0 H 33 B35 18 A34 17 D33 0 H 15 B36 14 A35 13 D34 0 H 14 B37 15 A36 16 D35 0 C 4 B38 3 A37 2 D36 0 H 39 B39 4 A38 3 D37 0 H 39 B40 4 A39 3 D38 0 H 39 B41 4 A40 3 D39 0 H 3 B42 2 A41 7 D40 0 H 1 B43 2 A42 3 D41 0 H 1 B44 2 A43 3 D42 0 H 1 B45 2 A44 3 D43 0 Variables: B1 1.50802 B2 1.3965 B3 1.39008 B4 1.4109 B5 1.40827 B6 1.39735 B7 1.08539 B8 1.51165 B9 1.09065 B10 1.09137 B11 1.09305 B12 1.41188 B13 1.2739 B14 1.46338 B15 1.2739 B16 1.41188 B17 1.4109 B18 1.39008 B19 1.3965 B20 1.39158 B21 1.39735 B22 1.51165 B23 1.09137 B24 1.09305 B25 1.09065 B26 1.08539 B27 1.50802 B28 1.09047 B29 1.09649 B30 1.09107 B31 1.08534 B32 1.50643 B33 1.09046 B34 1.09368 B35 1.09269 B36 1.09294 B37 1.09294 B38 1.50643 B39 1.09269 B40 1.09046 B41 1.09368 B42 1.08534 B43 1.09047 B44 1.09649 B45 1.09107 A1 120.86464 A2 121.9806 A3 118.93587 A4 120.40527 A5 118.20891 A6 118.31595 A7 122.85086 A8 109.98744 A9 111.95982 A10 112.20501 A11 116.85264 A12 120.97553 A13 119.96792 A14 119.96792 A15 120.97553 A16 116.85264 A17 118.93587 A18 121.9806 A19 117.83916 A20 122.57172 A21 118.88453 A22 111.95982 A23 112.20501 A24 109.98744 A25 119.11031 A26 120.86464 A27 111.39913 A28 110.94009 A29 111.43431 A30 118.67588 A31 120.45956 A32 110.6953 A33 111.56359 A34 111.15513 A35 116.36056 A36 116.36056 A37 120.59539 A38 111.15513 A39 110.6953 A40 111.56359 A41 119.33807 A42 111.39913 A43 110.94009 A44 111.43431 D1 179.60412 D2 -1.82691 D3 2.70926 D4 -1.45617 D5 178.72955 D6 175.79656 D7 -156.14962 D8 -35.947 D9 84.61436 D10 177.88593 D11 127.60212 D12 178.30225 D13 -179.27621 D14 178.30225 D15 127.60212 D16 177.88593 D17 -1.82691 D18 -0.29889 D19 1.62237 D20 -178.11202 D21 141.28804 D22 -98.1506 D23 21.08542 D24 -177.85099 D25 179.60412 D26 161.89374 D27 -78.4687 D28 40.73031 D29 179.02878 D30 -178.3866 D31 173.09566 D32 -66.63879 D33 52.19526 D34 1.84631 D35 1.84631 D36 179.27048 D37 -128.91891 D38 -8.01851 D39 112.24704 D40 178.83992 D41 161.89374 D42 -78.4687 D43 40.73031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.508 estimate D2E/DX2 ! ! R2 R(1,44) 1.0905 estimate D2E/DX2 ! ! R3 R(1,45) 1.0965 estimate D2E/DX2 ! ! R4 R(1,46) 1.0911 estimate D2E/DX2 ! ! R5 R(2,3) 1.3965 estimate D2E/DX2 ! ! R6 R(2,7) 1.3916 estimate D2E/DX2 ! ! R7 R(3,4) 1.3901 estimate D2E/DX2 ! ! R8 R(3,43) 1.0853 estimate D2E/DX2 ! ! R9 R(4,5) 1.4109 estimate D2E/DX2 ! ! R10 R(4,39) 1.5064 estimate D2E/DX2 ! ! R11 R(5,6) 1.4083 estimate D2E/DX2 ! ! R12 R(5,13) 1.4119 estimate D2E/DX2 ! ! R13 R(6,7) 1.3973 estimate D2E/DX2 ! ! R14 R(6,9) 1.5117 estimate D2E/DX2 ! ! R15 R(7,8) 1.0854 estimate D2E/DX2 ! ! R16 R(9,10) 1.0907 estimate D2E/DX2 ! ! R17 R(9,11) 1.0914 estimate D2E/DX2 ! ! R18 R(9,12) 1.093 estimate D2E/DX2 ! ! R19 R(13,14) 1.2739 estimate D2E/DX2 ! ! R20 R(14,15) 1.4634 estimate D2E/DX2 ! ! R21 R(14,38) 1.0929 estimate D2E/DX2 ! ! R22 R(15,16) 1.2739 estimate D2E/DX2 ! ! R23 R(15,37) 1.0929 estimate D2E/DX2 ! ! R24 R(16,17) 1.4119 estimate D2E/DX2 ! ! R25 R(17,18) 1.4109 estimate D2E/DX2 ! ! R26 R(17,22) 1.4083 estimate D2E/DX2 ! ! R27 R(18,19) 1.3901 estimate D2E/DX2 ! ! R28 R(18,33) 1.5064 estimate D2E/DX2 ! ! R29 R(19,20) 1.3965 estimate D2E/DX2 ! ! R30 R(19,32) 1.0853 estimate D2E/DX2 ! ! R31 R(20,21) 1.3916 estimate D2E/DX2 ! ! R32 R(20,28) 1.508 estimate D2E/DX2 ! ! R33 R(21,22) 1.3973 estimate D2E/DX2 ! ! R34 R(21,27) 1.0854 estimate D2E/DX2 ! ! R35 R(22,23) 1.5117 estimate D2E/DX2 ! ! R36 R(23,24) 1.0914 estimate D2E/DX2 ! ! R37 R(23,25) 1.093 estimate D2E/DX2 ! ! R38 R(23,26) 1.0907 estimate D2E/DX2 ! ! R39 R(28,29) 1.0905 estimate D2E/DX2 ! ! R40 R(28,30) 1.0965 estimate D2E/DX2 ! ! R41 R(28,31) 1.0911 estimate D2E/DX2 ! ! R42 R(33,34) 1.0905 estimate D2E/DX2 ! ! R43 R(33,35) 1.0937 estimate D2E/DX2 ! ! R44 R(33,36) 1.0927 estimate D2E/DX2 ! ! R45 R(39,40) 1.0927 estimate D2E/DX2 ! ! R46 R(39,41) 1.0905 estimate D2E/DX2 ! ! R47 R(39,42) 1.0937 estimate D2E/DX2 ! ! A1 A(2,1,44) 111.3991 estimate D2E/DX2 ! ! A2 A(2,1,45) 110.9401 estimate D2E/DX2 ! ! A3 A(2,1,46) 111.4343 estimate D2E/DX2 ! ! A4 A(44,1,45) 107.4344 estimate D2E/DX2 ! ! A5 A(44,1,46) 108.3699 estimate D2E/DX2 ! ! A6 A(45,1,46) 107.0682 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.8646 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.2961 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.8392 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.9806 estimate D2E/DX2 ! ! A11 A(2,3,43) 119.3381 estimate D2E/DX2 ! ! A12 A(4,3,43) 118.6759 estimate D2E/DX2 ! ! A13 A(3,4,5) 118.9359 estimate D2E/DX2 ! ! A14 A(3,4,39) 120.5954 estimate D2E/DX2 ! ! A15 A(5,4,39) 120.4596 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.4053 estimate D2E/DX2 ! ! A17 A(4,5,13) 116.8526 estimate D2E/DX2 ! ! A18 A(6,5,13) 122.5567 estimate D2E/DX2 ! ! A19 A(5,6,7) 118.2089 estimate D2E/DX2 ! ! A20 A(5,6,9) 122.8509 estimate D2E/DX2 ! ! A21 A(7,6,9) 118.8845 estimate D2E/DX2 ! ! A22 A(2,7,6) 122.5717 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.1103 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.3159 estimate D2E/DX2 ! ! A25 A(6,9,10) 109.9874 estimate D2E/DX2 ! ! A26 A(6,9,11) 111.9598 estimate D2E/DX2 ! ! A27 A(6,9,12) 112.205 estimate D2E/DX2 ! ! A28 A(10,9,11) 108.0975 estimate D2E/DX2 ! ! A29 A(10,9,12) 107.2038 estimate D2E/DX2 ! ! A30 A(11,9,12) 107.1738 estimate D2E/DX2 ! ! A31 A(5,13,14) 120.9755 estimate D2E/DX2 ! ! A32 A(13,14,15) 119.9679 estimate D2E/DX2 ! ! A33 A(13,14,38) 123.6613 estimate D2E/DX2 ! ! A34 A(15,14,38) 116.3606 estimate D2E/DX2 ! ! A35 A(14,15,16) 119.9679 estimate D2E/DX2 ! ! A36 A(14,15,37) 116.3606 estimate D2E/DX2 ! ! A37 A(16,15,37) 123.6613 estimate D2E/DX2 ! ! A38 A(15,16,17) 120.9755 estimate D2E/DX2 ! ! A39 A(16,17,18) 116.8526 estimate D2E/DX2 ! ! A40 A(16,17,22) 122.5567 estimate D2E/DX2 ! ! A41 A(18,17,22) 120.4053 estimate D2E/DX2 ! ! A42 A(17,18,19) 118.9359 estimate D2E/DX2 ! ! A43 A(17,18,33) 120.4596 estimate D2E/DX2 ! ! A44 A(19,18,33) 120.5954 estimate D2E/DX2 ! ! A45 A(18,19,20) 121.9806 estimate D2E/DX2 ! ! A46 A(18,19,32) 118.6759 estimate D2E/DX2 ! ! A47 A(20,19,32) 119.3381 estimate D2E/DX2 ! ! A48 A(19,20,21) 117.8392 estimate D2E/DX2 ! ! A49 A(19,20,28) 120.8646 estimate D2E/DX2 ! ! A50 A(21,20,28) 121.2961 estimate D2E/DX2 ! ! A51 A(20,21,22) 122.5717 estimate D2E/DX2 ! ! A52 A(20,21,27) 119.1103 estimate D2E/DX2 ! ! A53 A(22,21,27) 118.3159 estimate D2E/DX2 ! ! A54 A(17,22,21) 118.2089 estimate D2E/DX2 ! ! A55 A(17,22,23) 122.8509 estimate D2E/DX2 ! ! A56 A(21,22,23) 118.8845 estimate D2E/DX2 ! ! A57 A(22,23,24) 111.9598 estimate D2E/DX2 ! ! A58 A(22,23,25) 112.205 estimate D2E/DX2 ! ! A59 A(22,23,26) 109.9874 estimate D2E/DX2 ! ! A60 A(24,23,25) 107.1738 estimate D2E/DX2 ! ! A61 A(24,23,26) 108.0975 estimate D2E/DX2 ! ! A62 A(25,23,26) 107.2038 estimate D2E/DX2 ! ! A63 A(20,28,29) 111.3991 estimate D2E/DX2 ! ! A64 A(20,28,30) 110.9401 estimate D2E/DX2 ! ! A65 A(20,28,31) 111.4343 estimate D2E/DX2 ! ! A66 A(29,28,30) 107.4344 estimate D2E/DX2 ! ! A67 A(29,28,31) 108.3699 estimate D2E/DX2 ! ! A68 A(30,28,31) 107.0682 estimate D2E/DX2 ! ! A69 A(18,33,34) 110.6953 estimate D2E/DX2 ! ! A70 A(18,33,35) 111.5636 estimate D2E/DX2 ! ! A71 A(18,33,36) 111.1551 estimate D2E/DX2 ! ! A72 A(34,33,35) 107.975 estimate D2E/DX2 ! ! A73 A(34,33,36) 108.6928 estimate D2E/DX2 ! ! A74 A(35,33,36) 106.5978 estimate D2E/DX2 ! ! A75 A(4,39,40) 111.1551 estimate D2E/DX2 ! ! A76 A(4,39,41) 110.6953 estimate D2E/DX2 ! ! A77 A(4,39,42) 111.5636 estimate D2E/DX2 ! ! A78 A(40,39,41) 108.6928 estimate D2E/DX2 ! ! A79 A(40,39,42) 106.5978 estimate D2E/DX2 ! ! A80 A(41,39,42) 107.975 estimate D2E/DX2 ! ! D1 D(44,1,2,3) 161.8937 estimate D2E/DX2 ! ! D2 D(44,1,2,7) -18.2066 estimate D2E/DX2 ! ! D3 D(45,1,2,3) -78.4687 estimate D2E/DX2 ! ! D4 D(45,1,2,7) 101.4309 estimate D2E/DX2 ! ! D5 D(46,1,2,3) 40.7303 estimate D2E/DX2 ! ! D6 D(46,1,2,7) -139.3701 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 179.6041 estimate D2E/DX2 ! ! D8 D(1,2,3,43) -1.2571 estimate D2E/DX2 ! ! D9 D(7,2,3,4) -0.2989 estimate D2E/DX2 ! ! D10 D(7,2,3,43) 178.8399 estimate D2E/DX2 ! ! D11 D(1,2,7,6) -178.2802 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 2.2464 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 1.6224 estimate D2E/DX2 ! ! D14 D(3,2,7,8) -177.851 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -1.8269 estimate D2E/DX2 ! ! D16 D(2,3,4,39) 179.2705 estimate D2E/DX2 ! ! D17 D(43,3,4,5) 179.0288 estimate D2E/DX2 ! ! D18 D(43,3,4,39) 0.1262 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 2.7093 estimate D2E/DX2 ! ! D20 D(3,4,5,13) 177.8859 estimate D2E/DX2 ! ! D21 D(39,4,5,6) -178.3866 estimate D2E/DX2 ! ! D22 D(39,4,5,13) -3.2099 estimate D2E/DX2 ! ! D23 D(3,4,39,40) -128.9189 estimate D2E/DX2 ! ! D24 D(3,4,39,41) -8.0185 estimate D2E/DX2 ! ! D25 D(3,4,39,42) 112.247 estimate D2E/DX2 ! ! D26 D(5,4,39,40) 52.1953 estimate D2E/DX2 ! ! D27 D(5,4,39,41) 173.0957 estimate D2E/DX2 ! ! D28 D(5,4,39,42) -66.6388 estimate D2E/DX2 ! ! D29 D(4,5,6,7) -1.4562 estimate D2E/DX2 ! ! D30 D(4,5,6,9) 175.7966 estimate D2E/DX2 ! ! D31 D(13,5,6,7) -176.3499 estimate D2E/DX2 ! ! D32 D(13,5,6,9) 0.9028 estimate D2E/DX2 ! ! D33 D(4,5,13,14) 127.6021 estimate D2E/DX2 ! ! D34 D(6,5,13,14) -57.3337 estimate D2E/DX2 ! ! D35 D(5,6,7,2) -0.7478 estimate D2E/DX2 ! ! D36 D(5,6,7,8) 178.7295 estimate D2E/DX2 ! ! D37 D(9,6,7,2) -178.112 estimate D2E/DX2 ! ! D38 D(9,6,7,8) 1.3653 estimate D2E/DX2 ! ! D39 D(5,6,9,10) -156.1496 estimate D2E/DX2 ! ! D40 D(5,6,9,11) -35.947 estimate D2E/DX2 ! ! D41 D(5,6,9,12) 84.6144 estimate D2E/DX2 ! ! D42 D(7,6,9,10) 21.0854 estimate D2E/DX2 ! ! D43 D(7,6,9,11) 141.288 estimate D2E/DX2 ! ! D44 D(7,6,9,12) -98.1506 estimate D2E/DX2 ! ! D45 D(5,13,14,15) 178.3022 estimate D2E/DX2 ! ! D46 D(5,13,14,38) -2.9062 estimate D2E/DX2 ! ! D47 D(13,14,15,16) -179.2762 estimate D2E/DX2 ! ! D48 D(13,14,15,37) 1.8463 estimate D2E/DX2 ! ! D49 D(38,14,15,16) 1.8463 estimate D2E/DX2 ! ! D50 D(38,14,15,37) -177.0312 estimate D2E/DX2 ! ! D51 D(14,15,16,17) 178.3022 estimate D2E/DX2 ! ! D52 D(37,15,16,17) -2.9062 estimate D2E/DX2 ! ! D53 D(15,16,17,18) 127.6021 estimate D2E/DX2 ! ! D54 D(15,16,17,22) -57.3337 estimate D2E/DX2 ! ! D55 D(16,17,18,19) 177.8859 estimate D2E/DX2 ! ! D56 D(16,17,18,33) -3.2099 estimate D2E/DX2 ! ! D57 D(22,17,18,19) 2.7093 estimate D2E/DX2 ! ! D58 D(22,17,18,33) -178.3866 estimate D2E/DX2 ! ! D59 D(16,17,22,21) -176.3499 estimate D2E/DX2 ! ! D60 D(16,17,22,23) 0.9028 estimate D2E/DX2 ! ! D61 D(18,17,22,21) -1.4562 estimate D2E/DX2 ! ! D62 D(18,17,22,23) 175.7966 estimate D2E/DX2 ! ! D63 D(17,18,19,20) -1.8269 estimate D2E/DX2 ! ! D64 D(17,18,19,32) 179.0288 estimate D2E/DX2 ! ! D65 D(33,18,19,20) 179.2705 estimate D2E/DX2 ! ! D66 D(33,18,19,32) 0.1262 estimate D2E/DX2 ! ! D67 D(17,18,33,34) 173.0957 estimate D2E/DX2 ! ! D68 D(17,18,33,35) -66.6388 estimate D2E/DX2 ! ! D69 D(17,18,33,36) 52.1953 estimate D2E/DX2 ! ! D70 D(19,18,33,34) -8.0185 estimate D2E/DX2 ! ! D71 D(19,18,33,35) 112.247 estimate D2E/DX2 ! ! D72 D(19,18,33,36) -128.9189 estimate D2E/DX2 ! ! D73 D(18,19,20,21) -0.2989 estimate D2E/DX2 ! ! D74 D(18,19,20,28) 179.6041 estimate D2E/DX2 ! ! D75 D(32,19,20,21) 178.8399 estimate D2E/DX2 ! ! D76 D(32,19,20,28) -1.2571 estimate D2E/DX2 ! ! D77 D(19,20,21,22) 1.6224 estimate D2E/DX2 ! ! D78 D(19,20,21,27) -177.851 estimate D2E/DX2 ! ! D79 D(28,20,21,22) -178.2802 estimate D2E/DX2 ! ! D80 D(28,20,21,27) 2.2464 estimate D2E/DX2 ! ! D81 D(19,20,28,29) 161.8937 estimate D2E/DX2 ! ! D82 D(19,20,28,30) -78.4687 estimate D2E/DX2 ! ! D83 D(19,20,28,31) 40.7303 estimate D2E/DX2 ! ! D84 D(21,20,28,29) -18.2066 estimate D2E/DX2 ! ! D85 D(21,20,28,30) 101.4309 estimate D2E/DX2 ! ! D86 D(21,20,28,31) -139.3701 estimate D2E/DX2 ! ! D87 D(20,21,22,17) -0.7478 estimate D2E/DX2 ! ! D88 D(20,21,22,23) -178.112 estimate D2E/DX2 ! ! D89 D(27,21,22,17) 178.7295 estimate D2E/DX2 ! ! D90 D(27,21,22,23) 1.3653 estimate D2E/DX2 ! ! D91 D(17,22,23,24) -35.947 estimate D2E/DX2 ! ! D92 D(17,22,23,25) 84.6144 estimate D2E/DX2 ! ! D93 D(17,22,23,26) -156.1496 estimate D2E/DX2 ! ! D94 D(21,22,23,24) 141.288 estimate D2E/DX2 ! ! D95 D(21,22,23,25) -98.1506 estimate D2E/DX2 ! ! D96 D(21,22,23,26) 21.0854 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 233 maximum allowed number of steps= 276. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.508016 3 6 0 1.198730 0.000000 2.224436 4 6 0 1.225817 0.008147 3.614225 5 6 0 0.005366 0.056027 4.320507 6 6 0 -1.220412 0.037479 3.627433 7 6 0 -1.189092 0.002083 2.230886 8 1 0 -2.132578 -0.033435 1.695496 9 6 0 -2.558594 -0.006670 4.329157 10 1 0 -3.313931 -0.428839 3.665261 11 1 0 -2.524780 -0.615130 5.234543 12 1 0 -2.904729 0.988048 4.621535 13 7 0 0.082066 0.016046 5.729731 14 6 0 -0.500210 0.896186 6.443269 15 6 0 -0.437257 0.812509 7.902898 16 7 0 -1.031090 1.684851 8.616488 17 6 0 -1.014110 1.604575 10.025977 18 6 0 -0.597373 2.757119 10.724976 19 6 0 -0.606570 2.740784 12.114927 20 6 0 -1.050878 1.632173 12.838656 21 6 0 -1.498445 0.525783 12.123066 22 6 0 -1.485884 0.477729 10.726602 23 6 0 -2.031997 -0.749517 10.033260 24 1 0 -2.589092 -0.494132 9.130203 25 1 0 -1.240955 -1.444042 9.738903 26 1 0 -2.702134 -1.289162 10.703498 27 1 0 -1.881256 -0.333595 12.664356 28 6 0 -1.041659 1.638393 14.346631 29 1 0 -1.693024 0.863300 14.751692 30 1 0 -0.032197 1.454237 14.733106 31 1 0 -1.365648 2.601752 14.743361 32 1 0 -0.270029 3.624033 12.648387 33 6 0 -0.126652 3.976219 9.975620 34 1 0 0.039834 4.808757 10.659925 35 1 0 0.809366 3.784387 9.443444 36 1 0 -0.856743 4.282512 9.222550 37 1 0 0.150587 -0.010632 8.316887 38 1 0 -1.045997 1.747705 6.029093 39 6 0 2.537045 -0.008614 4.355654 40 1 0 2.552396 -0.797166 5.111904 41 1 0 3.367179 -0.168699 3.666917 42 1 0 2.712769 0.933347 4.882886 43 1 0 2.140461 -0.020757 1.685289 44 1 0 -0.965017 -0.315533 -0.397871 45 1 0 0.204715 1.003402 -0.391876 46 1 0 0.769614 -0.662681 -0.398713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508016 0.000000 3 C 2.526870 1.396500 0.000000 4 C 3.816454 2.436968 1.390077 0.000000 5 C 4.320874 2.813055 2.412627 1.410897 0.000000 6 C 3.827412 2.445964 2.796793 2.446441 1.408271 7 C 2.528003 1.391576 2.387831 2.783065 2.407521 8 H 2.724649 2.141064 3.373204 3.868083 3.386664 9 C 5.028723 3.808581 4.306667 3.851379 2.564741 10 H 4.959857 3.977405 4.756468 4.561017 3.417919 11 H 5.844086 4.543116 4.827385 4.132902 2.772643 12 H 5.547277 4.371235 4.853936 4.363060 3.070494 13 N 5.730341 4.222543 3.678897 2.404910 1.411875 14 C 6.524498 5.040842 4.635525 3.430929 2.338288 15 C 7.956580 6.461105 5.965027 4.669639 3.688049 16 N 8.840008 7.377821 6.976327 5.738258 4.709857 17 C 10.204082 8.726897 8.266520 6.976849 5.999143 18 C 11.089801 9.639031 9.115200 7.838600 6.976849 19 C 12.435886 10.972073 10.420787 9.115200 8.266520 20 C 12.984584 11.495727 10.972073 9.639031 8.726897 21 C 12.226631 10.733176 10.272978 8.949297 7.960028 22 C 10.839561 9.349781 8.928729 7.626253 6.590881 23 C 10.264361 8.796055 8.483932 7.238192 6.118439 24 H 9.503061 8.065066 7.891855 6.725461 5.492454 25 H 9.923279 8.448238 8.031471 6.760584 5.758692 26 H 11.114330 9.670592 9.421951 8.207898 7.062765 27 H 12.807667 11.318761 10.889882 9.574736 8.563350 28 C 14.477403 12.984584 12.435886 11.089801 10.204082 29 H 14.873602 13.379334 12.885638 11.545306 10.599332 30 H 14.804738 13.304843 12.652936 11.282876 10.506123 31 H 15.033323 13.557599 13.041036 11.717515 10.816482 32 H 13.160100 11.718123 11.133266 9.845216 9.064220 33 C 10.739617 9.355570 8.811800 7.618538 6.882270 34 H 11.694431 10.338431 9.778785 8.607804 7.923247 35 H 10.205650 8.828798 8.160102 6.957961 6.386827 36 H 10.204379 8.864985 8.458042 7.352589 6.529658 37 H 8.318257 6.810544 6.181963 4.824054 3.999573 38 H 6.363847 4.958701 4.750650 3.744167 2.624195 39 C 5.040674 3.813885 2.516596 1.506425 2.532749 40 H 5.769035 4.487561 3.287150 2.156706 2.800287 41 H 4.981228 4.003399 2.609862 2.149298 3.432123 42 H 5.663287 4.429447 3.198563 2.162526 2.901033 43 H 2.724372 2.147890 1.085343 2.134995 3.392477 44 H 1.090468 2.159450 3.414361 4.582733 4.831438 45 H 1.096490 2.158313 2.973209 4.252297 4.810802 46 H 1.091066 2.160340 2.739379 4.094118 4.834424 6 7 8 9 10 6 C 0.000000 7 C 1.397347 0.000000 8 H 2.137629 1.085389 0.000000 9 C 1.511654 2.505665 2.668029 0.000000 10 H 2.145158 2.599628 2.330647 1.090651 0.000000 11 H 2.170271 3.344693 3.607914 1.091371 1.766383 12 H 2.174568 3.103344 3.193956 1.093050 1.757690 13 N 2.473169 3.722627 4.602407 2.989182 3.999094 14 C 3.030677 4.360980 5.105896 3.085703 4.170137 15 C 4.415156 5.778734 6.490114 4.235888 5.270082 16 N 5.257409 6.605496 7.215672 4.855483 5.847538 17 C 6.590881 7.960028 8.563350 6.118439 7.062765 18 C 7.626253 8.949297 9.574736 7.238192 8.207898 19 C 8.928729 10.272978 10.889882 8.483932 9.421951 20 C 9.349781 10.733176 11.318761 8.796055 9.670592 21 C 8.514195 9.910862 10.461791 7.883682 8.702974 22 C 7.117759 8.514195 9.068649 6.504818 7.350249 23 C 6.504818 7.883682 8.369063 5.776324 6.503661 24 H 5.695293 7.057393 7.462943 4.825825 5.513188 25 H 6.288512 7.646194 8.214694 5.750440 6.497460 26 H 7.350249 8.702974 9.112922 6.503661 7.116967 27 H 9.068649 10.461791 10.975844 8.369063 9.112922 28 C 10.839561 12.226631 12.807667 10.264361 11.114330 29 H 11.164877 12.560503 13.094335 10.494536 11.278560 30 H 11.258553 12.639330 13.289246 10.805512 11.696707 31 H 11.408788 12.780903 13.333386 10.801973 11.649231 32 H 9.754189 11.067408 11.696666 9.361043 10.314440 33 C 7.550461 8.769461 9.416025 7.325319 8.329701 34 H 8.591231 9.780749 10.417638 8.367722 9.359779 35 H 7.210083 8.385741 9.124774 7.202166 8.254711 36 H 7.032631 8.204626 8.769932 6.725970 7.688827 37 H 4.885993 6.231718 7.004012 4.820961 5.815102 38 H 2.953517 4.182589 4.809697 2.873250 3.933010 39 C 3.827652 4.289388 5.374238 5.095709 5.906535 40 H 4.139368 4.789341 5.848428 5.230659 6.053283 41 H 4.592391 4.780267 5.843981 5.964864 6.686173 42 H 4.224767 4.808832 5.879754 5.383077 6.297561 43 H 3.882111 3.374036 4.273070 5.391786 5.816976 44 H 4.048817 2.657340 2.413496 4.997968 4.694601 45 H 4.372510 3.134361 3.300771 5.562759 5.558107 46 H 4.545358 3.345629 3.633783 5.818941 5.765926 11 12 13 14 15 11 H 0.000000 12 H 1.757930 0.000000 13 N 2.727497 3.330740 0.000000 14 C 2.800711 3.018090 1.273903 0.000000 15 C 3.676414 4.109327 2.372068 1.463380 0.000000 16 N 4.354145 4.467181 3.515309 2.372068 1.273903 17 C 5.492454 5.758692 4.709857 3.688049 2.338288 18 C 6.725461 6.760584 5.738258 4.669639 3.430929 19 C 7.891855 8.031471 6.976327 5.965027 4.635525 20 C 8.065066 8.448238 7.377821 6.461105 5.040842 21 C 7.057393 7.646194 6.605496 5.778734 4.360980 22 C 5.695293 6.288512 5.257409 4.415156 3.030677 23 C 4.825825 5.750440 4.855483 4.235888 3.085703 24 H 3.898069 4.756528 4.354145 3.676414 2.800711 25 H 4.756528 5.905138 4.467181 4.109327 3.018090 26 H 5.513188 6.497460 5.847538 5.270082 4.170137 27 H 7.462943 8.214694 7.215672 6.490114 5.105896 28 C 9.503061 9.923279 8.840008 7.956580 6.524498 29 H 9.667146 10.203130 9.233882 8.393675 6.963154 30 H 10.035834 10.522007 9.118235 8.321770 6.872236 31 H 10.104927 10.364563 9.488271 8.517598 7.131286 32 H 8.832864 8.849882 7.810848 6.782155 5.518360 33 C 7.022060 6.731501 5.809829 4.701453 3.794959 34 H 8.088916 7.728545 6.875949 5.777546 4.878402 35 H 6.941695 6.698120 5.340508 4.365518 3.572032 36 H 6.532492 6.018063 5.593200 4.395307 3.736091 37 H 4.125997 4.897749 2.588201 2.180894 1.092936 38 H 2.898465 2.452180 2.088249 1.092936 2.180894 39 C 5.173237 5.538676 2.813471 3.794959 4.701453 40 H 5.081918 5.762609 2.673116 3.736091 4.395307 41 H 6.113259 6.448735 3.883465 4.878402 5.777546 42 H 5.472967 5.623840 2.911904 3.572032 4.365518 43 H 5.891940 5.923949 4.538265 5.518360 6.782155 44 H 5.852069 5.536808 6.225258 6.963154 8.393675 45 H 6.459596 5.899422 6.201934 6.872236 8.321770 46 H 6.526014 6.436505 6.204129 7.131286 8.517598 16 17 18 19 20 16 N 0.000000 17 C 1.411875 0.000000 18 C 2.404910 1.410897 0.000000 19 C 3.678897 2.412627 1.390077 0.000000 20 C 4.222543 2.813055 2.436968 1.396500 0.000000 21 C 3.722627 2.407521 2.783065 2.387831 1.391576 22 C 2.473169 1.408271 2.446441 2.796793 2.445964 23 C 2.989182 2.564741 3.851379 4.306667 3.808581 24 H 2.727497 2.772643 4.132902 4.827385 4.543116 25 H 3.330740 3.070494 4.363060 4.853936 4.371235 26 H 3.999094 3.417919 4.561017 4.756468 3.977405 27 H 4.602407 3.386664 3.868083 3.373204 2.141064 28 C 5.730341 4.320874 3.816454 2.526870 1.508016 29 H 6.225258 4.831438 4.582733 3.414361 2.159450 30 H 6.201934 4.810802 4.252297 2.973209 2.158313 31 H 6.204129 4.834424 4.094118 2.739379 2.160340 32 H 4.538265 3.392477 2.134995 1.085343 2.147890 33 C 2.813471 2.532749 1.506425 2.516596 3.813885 34 H 3.883465 3.432123 2.149298 2.609862 4.003399 35 H 2.911904 2.901033 2.162526 3.198563 4.429447 36 H 2.673116 2.800287 2.156706 3.287150 4.487561 37 H 2.088249 2.624195 3.744167 4.750650 4.958701 38 H 2.588201 3.999573 4.824054 6.181963 6.810544 39 C 5.809829 6.882270 7.618538 8.811800 9.355570 40 H 5.593200 6.529658 7.352589 8.458042 8.864985 41 H 6.875949 7.923247 8.607804 9.778785 10.338431 42 H 5.340508 6.386827 6.957961 8.160102 8.828798 43 H 7.810848 9.064220 9.845216 11.133266 11.718123 44 H 9.233882 10.599332 11.545306 12.885638 13.379334 45 H 9.118235 10.506123 11.282876 12.652936 13.304843 46 H 9.488271 10.816482 11.717515 13.041036 13.557599 21 22 23 24 25 21 C 0.000000 22 C 1.397347 0.000000 23 C 2.505665 1.511654 0.000000 24 H 3.344693 2.170271 1.091371 0.000000 25 H 3.103344 2.174568 1.093050 1.757930 0.000000 26 H 2.599628 2.145158 1.090651 1.766383 1.757690 27 H 1.085389 2.137629 2.668029 3.607914 3.193956 28 C 2.528002 3.827412 5.028723 5.844086 5.547277 29 H 2.657340 4.048817 4.997968 5.852069 5.536808 30 H 3.134361 4.372510 5.562759 6.459596 5.899422 31 H 3.345629 4.545358 5.818941 6.526014 6.436505 32 H 3.374036 3.882111 5.391786 5.891940 5.923949 33 C 4.289388 3.827652 5.095709 5.173237 5.538676 34 H 4.780267 4.592391 5.964864 6.113259 6.448735 35 H 4.808832 4.224767 5.383077 5.472967 5.623840 36 H 4.789341 4.139368 5.230659 5.081918 5.762609 37 H 4.182589 2.953517 2.873250 2.898465 2.452180 38 H 6.231718 4.885993 4.820961 4.125997 4.897749 39 C 8.769461 7.550461 7.325319 7.022060 6.731501 40 H 8.204626 7.032631 6.725970 6.532492 6.018063 41 H 9.780749 8.591231 8.367722 8.088916 7.728545 42 H 8.385741 7.210083 7.202166 6.941695 6.698120 43 H 11.067408 9.754189 9.361043 8.832864 8.849882 44 H 12.560503 11.164877 10.494536 9.667146 10.203130 45 H 12.639330 11.258553 10.805512 10.035834 10.522007 46 H 12.780903 11.408788 10.801973 10.104927 10.364563 26 27 28 29 30 26 H 0.000000 27 H 2.330647 0.000000 28 C 4.959857 2.724649 0.000000 29 H 4.694601 2.413496 1.090468 0.000000 30 H 5.558107 3.300771 1.096490 1.762924 0.000000 31 H 5.765926 3.633783 1.091066 1.769028 1.759258 32 H 5.816976 4.273070 2.724372 3.751060 3.018382 33 C 5.906535 5.374238 5.040674 5.912246 5.385442 34 H 6.686173 5.843981 4.981228 5.942389 5.277196 35 H 6.297561 5.879754 5.663287 6.555319 5.841092 36 H 6.053283 5.848428 5.769035 6.554524 6.248620 37 H 3.933010 4.809697 6.363847 6.750509 6.583853 38 H 5.815102 7.004012 8.318257 8.791163 8.767768 39 C 8.329701 9.416025 10.739617 11.257501 10.790386 40 H 7.688827 8.769932 10.204379 10.663313 10.213543 41 H 9.359779 10.417638 11.694431 12.228774 11.689748 42 H 8.254711 9.124774 10.205650 10.807833 10.238799 43 H 10.314440 11.696666 13.160100 13.645807 13.309454 44 H 11.278560 13.094335 14.873602 15.212788 15.262657 45 H 11.696707 13.289246 14.804738 15.262657 15.133555 46 H 11.649231 13.333386 15.033323 15.424914 15.300202 31 32 33 34 35 31 H 0.000000 32 H 2.575724 0.000000 33 C 5.114257 2.699681 0.000000 34 H 4.849815 2.335288 1.090462 0.000000 35 H 5.849653 3.385627 1.093683 1.766731 0.000000 36 H 5.793384 3.537540 1.092686 1.773931 1.752953 37 H 7.100922 5.670062 4.327036 5.359906 4.013139 38 H 8.761852 6.923712 4.624559 5.656295 4.387281 39 C 11.399539 9.478671 7.386352 8.317869 6.577031 40 H 10.939318 9.182138 7.322448 8.277673 6.541484 41 H 12.359720 10.405811 8.317869 9.205892 7.452353 42 H 10.800280 8.742991 6.577031 7.452353 5.705267 43 H 13.772567 11.801884 9.478671 10.405811 8.742991 44 H 15.424914 13.645807 11.257501 12.228774 10.807834 45 H 15.300202 13.309454 10.790386 11.689748 10.238799 46 H 15.636441 13.772567 11.399539 12.359720 10.800280 36 37 38 39 40 36 H 0.000000 37 H 4.501780 0.000000 38 H 4.081573 3.123710 0.000000 39 C 7.322448 4.624559 4.327036 0.000000 40 H 7.370398 4.081573 4.501780 1.092686 0.000000 41 H 8.277673 5.656295 5.359906 1.090462 1.773931 42 H 6.541484 4.387281 4.013139 1.093683 1.752953 43 H 9.182138 6.923712 5.670062 2.699681 3.537540 44 H 10.663313 8.791163 6.750509 5.912246 6.554524 45 H 10.213543 8.767768 6.583853 5.385442 6.248620 46 H 10.939318 8.761852 7.100922 5.114257 5.793384 41 42 43 44 45 41 H 0.000000 42 H 1.766731 0.000000 43 H 2.335288 3.385627 0.000000 44 H 5.942389 6.555319 3.751060 0.000000 45 H 5.277196 5.841092 3.018382 1.762924 0.000000 46 H 4.849815 5.849653 2.575724 1.769028 1.759258 46 46 H 0.000000 Stoichiometry C20H24N2 Framework group C2[X(C20H24N2)] Deg. of freedom 67 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015020 7.238686 0.003998 2 6 0 -0.214074 5.743875 0.009559 3 6 0 -0.973731 5.118598 -0.981482 4 6 0 -1.165517 3.741989 -1.003367 5 6 0 -0.542272 2.950147 -0.015855 6 6 0 0.214074 3.552435 1.008067 7 6 0 0.351963 4.942916 0.996752 8 1 0 0.916932 5.410779 1.796742 9 6 0 0.827647 2.767034 2.144628 10 1 0 0.987583 3.418697 3.004439 11 1 0 0.189572 1.939793 2.460258 12 1 0 1.798187 2.341834 1.876271 13 7 0 -0.803683 1.563151 -0.051877 14 6 0 0.148165 0.716532 -0.058848 15 6 0 -0.148165 -0.716532 -0.058848 16 7 0 0.803683 -1.563151 -0.051877 17 6 0 0.542272 -2.950147 -0.015855 18 6 0 1.165517 -3.741989 -1.003367 19 6 0 0.973731 -5.118598 -0.981482 20 6 0 0.214074 -5.743875 0.009559 21 6 0 -0.351963 -4.942916 0.996752 22 6 0 -0.214074 -3.552435 1.008067 23 6 0 -0.827647 -2.767034 2.144628 24 1 0 -0.189572 -1.939793 2.460258 25 1 0 -1.798187 -2.341834 1.876271 26 1 0 -0.987583 -3.418697 3.004439 27 1 0 -0.916932 -5.410779 1.796742 28 6 0 0.015020 -7.238686 0.003998 29 1 0 -0.313732 -7.599921 0.978961 30 1 0 -0.747345 -7.529780 -0.728365 31 1 0 0.933739 -7.762261 -0.264792 32 1 0 1.442116 -5.722012 -1.752505 33 6 0 2.004661 -3.101755 -2.078196 34 1 0 2.505830 -3.861079 -2.679333 35 1 0 1.398000 -2.486587 -2.748772 36 1 0 2.760738 -2.441110 -1.647082 37 1 0 -1.205113 -0.993525 -0.084216 38 1 0 1.205113 0.993525 -0.084216 39 6 0 -2.004661 3.101755 -2.078196 40 1 0 -2.760738 2.441110 -1.647082 41 1 0 -2.505830 3.861079 -2.679333 42 1 0 -1.398000 2.486587 -2.748772 43 1 0 -1.442116 5.722012 -1.752505 44 1 0 0.313732 7.599921 0.978961 45 1 0 0.747345 7.529780 -0.728365 46 1 0 -0.933739 7.762261 -0.264792 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8160007 0.0929833 0.0900486 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 391 symmetry adapted cartesian basis functions of A symmetry. There are 391 symmetry adapted cartesian basis functions of B symmetry. There are 369 symmetry adapted basis functions of A symmetry. There are 369 symmetry adapted basis functions of B symmetry. 738 basis functions, 1116 primitive gaussians, 782 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1617.3340167585 Hartrees. NAtoms= 46 NActive= 46 NUniq= 23 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 738 RedAO= T EigKep= 1.33D-06 NBF= 369 369 NBsUse= 734 1.00D-06 EigRej= 7.25D-07 NBFU= 367 367 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32511792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3193 983. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2379 1587. Error on total polarization charges = 0.02259 SCF Done: E(RB3LYP) = -886.345179022 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0045 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) Virtual (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33237 -14.33237 -10.23014 -10.22978 -10.20772 Alpha occ. eigenvalues -- -10.20771 -10.18809 -10.18809 -10.18505 -10.18505 Alpha occ. eigenvalues -- -10.18173 -10.18173 -10.16795 -10.16795 -10.16761 Alpha occ. eigenvalues -- -10.16761 -10.16737 -10.16737 -10.16518 -10.16518 Alpha occ. eigenvalues -- -10.16428 -10.16428 -0.96340 -0.94496 -0.86569 Alpha occ. eigenvalues -- -0.85960 -0.79216 -0.78894 -0.78797 -0.77977 Alpha occ. eigenvalues -- -0.72883 -0.70544 -0.70416 -0.69004 -0.68345 Alpha occ. eigenvalues -- -0.68290 -0.64513 -0.59781 -0.58555 -0.58260 Alpha occ. eigenvalues -- -0.56792 -0.56690 -0.53573 -0.50336 -0.49779 Alpha occ. eigenvalues -- -0.49287 -0.46761 -0.45096 -0.44485 -0.43403 Alpha occ. eigenvalues -- -0.42754 -0.42716 -0.42417 -0.41641 -0.41581 Alpha occ. eigenvalues -- -0.41481 -0.41305 -0.40907 -0.40855 -0.40600 Alpha occ. eigenvalues -- -0.40409 -0.40104 -0.39764 -0.38253 -0.37194 Alpha occ. eigenvalues -- -0.37131 -0.36212 -0.35478 -0.35182 -0.34610 Alpha occ. eigenvalues -- -0.34210 -0.33897 -0.31659 -0.29373 -0.29128 Alpha occ. eigenvalues -- -0.24747 -0.24746 -0.23278 -0.22233 Alpha virt. eigenvalues -- -0.08549 -0.01527 -0.01488 -0.01303 -0.00453 Alpha virt. eigenvalues -- 0.00337 0.00586 0.01542 0.01592 0.01758 Alpha virt. eigenvalues -- 0.01785 0.02744 0.02925 0.03303 0.03912 Alpha virt. eigenvalues -- 0.04425 0.04480 0.04545 0.04947 0.05194 Alpha virt. eigenvalues -- 0.05599 0.05778 0.06401 0.06938 0.07166 Alpha virt. eigenvalues -- 0.07433 0.07438 0.07849 0.08082 0.08109 Alpha virt. eigenvalues -- 0.08189 0.08888 0.09034 0.09285 0.09712 Alpha virt. eigenvalues -- 0.10297 0.10455 0.11178 0.11199 0.11895 Alpha virt. eigenvalues -- 0.12165 0.12750 0.12784 0.13293 0.13404 Alpha virt. eigenvalues -- 0.13477 0.13969 0.13997 0.14494 0.14564 Alpha virt. eigenvalues -- 0.14644 0.16005 0.16011 0.16364 0.16520 Alpha virt. eigenvalues -- 0.16831 0.16978 0.17100 0.17238 0.17272 Alpha virt. eigenvalues -- 0.17695 0.17842 0.18389 0.18654 0.19009 Alpha virt. eigenvalues -- 0.19114 0.19489 0.19494 0.20004 0.20334 Alpha virt. eigenvalues -- 0.20532 0.20926 0.21022 0.21305 0.21653 Alpha virt. eigenvalues -- 0.21740 0.21764 0.22185 0.22465 0.22514 Alpha virt. eigenvalues -- 0.22855 0.23326 0.23449 0.23649 0.23706 Alpha virt. eigenvalues -- 0.24292 0.24331 0.24418 0.24634 0.25208 Alpha virt. eigenvalues -- 0.25359 0.25542 0.25851 0.26096 0.26499 Alpha virt. eigenvalues -- 0.26567 0.26649 0.27078 0.27441 0.27669 Alpha virt. eigenvalues -- 0.27747 0.27879 0.28302 0.28385 0.28752 Alpha virt. eigenvalues -- 0.28848 0.28905 0.29803 0.30326 0.30807 Alpha virt. eigenvalues -- 0.30898 0.31527 0.31939 0.32061 0.32443 Alpha virt. eigenvalues -- 0.32564 0.32803 0.33367 0.33462 0.33783 Alpha virt. eigenvalues -- 0.34539 0.35323 0.36230 0.36463 0.36519 Alpha virt. eigenvalues -- 0.36829 0.37400 0.38102 0.38942 0.39342 Alpha virt. eigenvalues -- 0.40233 0.41178 0.41231 0.42620 0.43106 Alpha virt. eigenvalues -- 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virt. eigenvalues -- 1.21404 1.21801 1.21962 1.22967 1.23628 Alpha virt. eigenvalues -- 1.23656 1.24040 1.24912 1.25598 1.25803 Alpha virt. eigenvalues -- 1.26905 1.27296 1.28448 1.29397 1.29721 Alpha virt. eigenvalues -- 1.30194 1.30723 1.31271 1.31659 1.33203 Alpha virt. eigenvalues -- 1.33353 1.34087 1.34861 1.35018 1.35757 Alpha virt. eigenvalues -- 1.37025 1.37131 1.37331 1.37939 1.39541 Alpha virt. eigenvalues -- 1.39566 1.41386 1.42256 1.42569 1.43413 Alpha virt. eigenvalues -- 1.43619 1.44693 1.44999 1.45792 1.46135 Alpha virt. eigenvalues -- 1.47433 1.49150 1.49367 1.49435 1.49525 Alpha virt. eigenvalues -- 1.52920 1.52937 1.53733 1.55123 1.57230 Alpha virt. eigenvalues -- 1.57786 1.57904 1.61120 1.62172 1.63238 Alpha virt. eigenvalues -- 1.63545 1.65135 1.66879 1.68418 1.68758 Alpha virt. eigenvalues -- 1.69999 1.70516 1.72807 1.73227 1.75187 Alpha virt. eigenvalues -- 1.75809 1.76554 1.77030 1.78921 1.80680 Alpha virt. eigenvalues -- 1.80694 1.81115 1.81718 1.82470 1.82613 Alpha virt. eigenvalues -- 1.83498 1.84203 1.84736 1.87671 1.89452 Alpha virt. eigenvalues -- 1.90071 1.91161 1.91383 1.93176 1.93505 Alpha virt. eigenvalues -- 1.94075 1.94564 1.97508 1.98026 1.98187 Alpha virt. eigenvalues -- 1.98541 1.98996 2.00607 2.01194 2.01301 Alpha virt. eigenvalues -- 2.02501 2.03759 2.05698 2.06626 2.07384 Alpha virt. eigenvalues -- 2.12170 2.12665 2.18679 2.18844 2.20404 Alpha virt. eigenvalues -- 2.21107 2.22086 2.22274 2.23497 2.23569 Alpha virt. eigenvalues -- 2.24960 2.25242 2.26169 2.27539 2.28573 Alpha virt. eigenvalues -- 2.28934 2.30688 2.30906 2.33321 2.34548 Alpha virt. eigenvalues -- 2.34865 2.35036 2.35597 2.35726 2.36257 Alpha virt. eigenvalues -- 2.36564 2.36953 2.37280 2.37884 2.37976 Alpha virt. eigenvalues -- 2.38700 2.38728 2.39386 2.41430 2.45194 Alpha virt. eigenvalues -- 2.45566 2.47014 2.47101 2.47560 2.47979 Alpha virt. eigenvalues -- 2.58889 2.59901 2.60304 2.60968 2.62104 Alpha virt. eigenvalues -- 2.66572 2.66879 2.66906 2.67027 2.68958 Alpha virt. eigenvalues -- 2.69495 2.69949 2.70357 2.70675 2.71618 Alpha virt. eigenvalues -- 2.73827 2.74365 2.74769 2.76691 2.78248 Alpha virt. eigenvalues -- 2.78775 2.79607 2.80302 2.80606 2.81805 Alpha virt. eigenvalues -- 2.83202 2.83626 2.84402 2.88448 2.89196 Alpha virt. eigenvalues -- 2.89589 2.91465 2.91833 2.92308 2.92536 Alpha virt. eigenvalues -- 2.93186 2.94636 2.94787 2.97723 2.98044 Alpha virt. eigenvalues -- 2.99142 3.00970 3.02056 3.03152 3.07536 Alpha virt. eigenvalues -- 3.07816 3.08810 3.12276 3.12786 3.13103 Alpha virt. eigenvalues -- 3.13176 3.15164 3.15480 3.15612 3.16935 Alpha virt. eigenvalues -- 3.17272 3.18737 3.19572 3.19863 3.19983 Alpha virt. eigenvalues -- 3.20628 3.21999 3.23174 3.24947 3.25333 Alpha virt. eigenvalues -- 3.26195 3.27650 3.28692 3.28764 3.29340 Alpha virt. eigenvalues -- 3.30500 3.31894 3.32587 3.33568 3.33835 Alpha virt. eigenvalues -- 3.34455 3.34842 3.36388 3.36511 3.37361 Alpha virt. eigenvalues -- 3.37875 3.39349 3.40153 3.41580 3.42262 Alpha virt. eigenvalues -- 3.42361 3.43237 3.44256 3.45266 3.46305 Alpha virt. eigenvalues -- 3.46469 3.48342 3.48551 3.49113 3.49582 Alpha virt. eigenvalues -- 3.49933 3.50182 3.50915 3.51046 3.51702 Alpha virt. eigenvalues -- 3.52974 3.53456 3.54342 3.54727 3.55733 Alpha virt. eigenvalues -- 3.56381 3.57198 3.57379 3.58083 3.59170 Alpha virt. eigenvalues -- 3.60655 3.62679 3.62944 3.63325 3.64115 Alpha virt. eigenvalues -- 3.65760 3.66980 3.67282 3.67295 3.67577 Alpha virt. eigenvalues -- 3.69167 3.69799 3.69959 3.70429 3.71493 Alpha virt. eigenvalues -- 3.71587 3.72014 3.73019 3.75965 3.75965 Alpha virt. eigenvalues -- 3.76467 3.76939 3.77943 3.78424 3.78980 Alpha virt. eigenvalues -- 3.81020 3.81176 3.85516 3.85604 3.86819 Alpha virt. eigenvalues -- 3.88070 3.89203 3.90656 3.91339 3.91903 Alpha virt. eigenvalues -- 3.92748 3.93692 3.96343 3.96737 3.98092 Alpha virt. eigenvalues -- 3.99672 4.00147 4.00823 4.03840 4.05278 Alpha virt. eigenvalues -- 4.06342 4.07146 4.11204 4.11322 4.15503 Alpha virt. eigenvalues -- 4.15639 4.18122 4.18393 4.20432 4.20744 Alpha virt. eigenvalues -- 4.20982 4.22130 4.22894 4.23148 4.25990 Alpha virt. eigenvalues -- 4.26683 4.27745 4.30214 4.31480 4.31656 Alpha virt. eigenvalues -- 4.33961 4.34031 4.35988 4.36401 4.37407 Alpha virt. eigenvalues -- 4.38317 4.45189 4.46009 4.51701 4.63596 Alpha virt. eigenvalues -- 4.63774 4.66364 4.67717 4.71049 4.71138 Alpha virt. eigenvalues -- 4.87425 4.87742 4.89385 4.89406 5.04208 Alpha virt. eigenvalues -- 5.05692 5.09410 5.11251 5.14772 5.18898 Alpha virt. eigenvalues -- 5.23458 5.29910 5.32556 5.32661 5.50700 Alpha virt. eigenvalues -- 5.51339 5.62506 5.77136 23.64657 23.64694 Alpha virt. eigenvalues -- 23.93319 23.94036 23.94572 23.94946 23.97734 Alpha virt. eigenvalues -- 24.01355 24.01545 24.05197 24.16271 24.16695 Alpha virt. eigenvalues -- 24.17290 24.18546 24.19069 24.19348 24.20270 Alpha virt. eigenvalues -- 24.20718 24.32989 24.33978 35.72590 35.74145 Condensed to 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-0.024702 0.005873 17 C 0.000020 0.000564 0.003291 0.000659 -0.058445 0.010640 18 C -0.000011 0.000569 -0.001243 -0.006299 0.000659 0.006563 19 C -0.000002 0.000033 -0.000158 -0.001243 0.003291 0.000538 20 C 0.000000 0.000013 0.000033 0.000569 0.000564 -0.000629 21 C -0.000002 -0.000086 -0.000098 -0.001175 -0.001960 0.004146 22 C -0.000002 -0.000629 0.000538 0.006563 0.010640 -0.007208 23 C 0.000005 0.000045 -0.000072 -0.000488 0.003687 0.003076 24 H -0.000000 0.000001 -0.000015 -0.000275 -0.000840 -0.001048 25 H 0.000000 0.000011 0.000001 -0.000013 -0.000224 0.000666 26 H 0.000000 0.000000 0.000001 0.000018 -0.000037 -0.000062 27 H 0.000000 0.000000 0.000000 0.000001 0.000006 -0.000005 28 C 0.000000 0.000000 -0.000002 -0.000011 0.000020 -0.000002 29 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 30 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 31 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 -0.000001 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0.148699 -0.065431 0.013813 -0.024702 -0.058445 0.000659 6 C 0.105455 0.057355 -0.111986 0.005873 0.010640 0.006563 7 C 0.027381 -0.007971 0.009736 0.003550 -0.001960 -0.001175 8 H -0.000050 0.000240 0.000270 0.000004 0.000006 0.000001 9 C 0.021446 -0.084065 0.069538 0.012436 0.003687 -0.000488 10 H -0.002266 0.003502 0.000729 -0.000100 -0.000037 0.000018 11 H 0.006456 -0.002946 -0.004983 -0.001507 -0.000840 -0.000275 12 H -0.001175 0.016264 -0.019541 0.000433 -0.000224 -0.000013 13 N 6.964470 0.173535 -0.005992 -0.007173 -0.024702 -0.000147 14 C 0.173535 7.060246 -1.243218 -0.005992 0.013813 -0.089998 15 C -0.005992 -1.243218 7.060246 0.173535 -0.065431 0.008244 16 N -0.007173 -0.005992 0.173535 6.964470 0.148699 -0.213350 17 C -0.024702 0.013813 -0.065431 0.148699 6.905881 0.920426 18 C -0.000147 -0.089998 0.008244 -0.213350 0.920426 6.825556 19 C 0.001867 0.038408 -0.018590 0.134346 -0.796971 -1.250832 20 C -0.000685 0.001579 -0.026634 -0.021393 0.242918 0.089535 21 C 0.003550 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-0.001782 14 C -0.098345 0.443944 0.037722 -0.000457 -0.001748 0.007822 15 C 0.443944 -0.098345 -0.061118 0.002925 0.000808 -0.005847 16 N -0.034689 0.023827 -0.001169 0.000018 -0.000003 0.000107 17 C -0.064163 -0.016430 -0.007419 -0.000012 0.000003 0.000266 18 C 0.001894 0.001368 -0.002241 -0.000050 0.000007 0.000014 19 C 0.005674 0.000984 0.000176 -0.000001 0.000001 0.000000 20 C 0.005577 0.000033 -0.000114 -0.000001 -0.000000 0.000002 21 C 0.008077 0.001349 0.000038 0.000013 0.000000 0.000003 22 C 0.067668 0.009260 0.001420 0.000062 0.000003 0.000008 23 C -0.020892 0.002371 0.001175 0.000055 -0.000000 -0.000019 24 H -0.000538 -0.000086 -0.000038 -0.000000 -0.000000 0.000000 25 H -0.003059 -0.000012 -0.000030 0.000001 -0.000000 0.000000 26 H 0.000485 0.000004 -0.000002 -0.000000 -0.000000 -0.000000 27 H 0.000060 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.000384 0.000002 -0.000007 -0.000000 0.000000 0.000000 29 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 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-0.000000 0.000717 -0.000002 -0.000025 0.000004 43 44 45 46 1 C -0.007547 0.451982 0.382735 0.413803 2 C -0.015703 -0.107273 0.037629 -0.062565 3 C 0.364790 0.003074 -0.048793 0.000321 4 C -0.052115 0.009506 -0.002501 -0.000693 5 C -0.019777 0.003409 0.002587 0.002159 6 C -0.006404 0.013206 0.008839 0.001342 7 C 0.059915 -0.003415 -0.022809 0.009550 8 H -0.000484 0.004480 0.000472 -0.000049 9 C 0.000112 -0.001536 0.001024 -0.000196 10 H 0.000001 -0.000034 0.000008 -0.000000 11 H -0.000004 0.000000 0.000000 -0.000000 12 H 0.000001 0.000005 -0.000003 0.000000 13 N -0.000786 0.000028 -0.000123 0.000071 14 C -0.000532 0.000092 -0.000444 0.000253 15 C -0.000111 0.000003 -0.000044 0.000037 16 N -0.000000 0.000000 -0.000000 0.000000 17 C -0.000001 0.000000 -0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 -0.000000 20 C -0.000000 -0.000000 0.000000 -0.000000 21 C 0.000000 -0.000000 -0.000000 0.000000 22 C 0.000000 -0.000000 -0.000000 0.000000 23 C 0.000000 -0.000000 0.000000 -0.000000 24 H -0.000000 0.000000 -0.000000 0.000000 25 H 0.000000 0.000000 0.000000 -0.000000 26 H -0.000000 -0.000000 -0.000000 0.000000 27 H 0.000000 -0.000000 0.000000 -0.000000 28 C 0.000000 -0.000000 0.000000 -0.000000 29 H 0.000000 -0.000000 0.000000 -0.000000 30 H -0.000000 0.000000 -0.000000 0.000000 31 H 0.000000 -0.000000 0.000000 -0.000000 32 H -0.000000 0.000000 -0.000000 0.000000 33 C -0.000000 -0.000000 -0.000000 0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 36 H -0.000000 0.000000 -0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 38 H -0.000002 -0.000000 0.000002 -0.000000 39 C 0.007624 0.000400 -0.001755 0.000717 40 H 0.000071 -0.000000 0.000001 -0.000002 41 H 0.004219 0.000001 0.000007 -0.000025 42 H 0.000359 -0.000000 -0.000004 0.000004 43 H 0.568601 -0.000085 0.000816 0.002674 44 H -0.000085 0.551946 -0.028000 -0.024750 45 H 0.000816 -0.028000 0.559158 -0.034391 46 H 0.002674 -0.024750 -0.034391 0.558182 Mulliken charges: 1 1 C -0.422579 2 C 0.655428 3 C -0.512816 4 C 0.478091 5 C -0.098280 6 C 0.387067 7 C -0.674358 8 H 0.094276 9 C -0.544522 10 H 0.134054 11 H 0.142598 12 H 0.151374 13 N -0.194817 14 C -0.085348 15 C -0.085348 16 N -0.194817 17 C -0.098280 18 C 0.478091 19 C -0.512816 20 C 0.655428 21 C -0.674358 22 C 0.387067 23 C -0.544522 24 H 0.142598 25 H 0.151374 26 H 0.134054 27 H 0.094276 28 C -0.422579 29 H 0.126961 30 H 0.145590 31 H 0.133560 32 H 0.094367 33 C -0.534573 34 H 0.125689 35 H 0.140529 36 H 0.141079 37 H 0.116629 38 H 0.116629 39 C -0.534573 40 H 0.141079 41 H 0.125689 42 H 0.140529 43 H 0.094367 44 H 0.126961 45 H 0.145590 46 H 0.133560 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016469 2 C 0.655428 3 C -0.418448 4 C 0.478091 5 C -0.098280 6 C 0.387067 7 C -0.580082 9 C -0.116495 13 N -0.194817 14 C 0.031282 15 C 0.031282 16 N -0.194817 17 C -0.098280 18 C 0.478091 19 C -0.418448 20 C 0.655428 21 C -0.580082 22 C 0.387067 23 C -0.116495 28 C -0.016469 33 C -0.127276 39 C -0.127276 Electronic spatial extent (au): = 11956.0531 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0887 Tot= 0.0887 Quadrupole moment (field-independent basis, Debye-Ang): XX= -136.2649 YY= -113.9567 ZZ= -126.9197 XY= 4.8744 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5511 YY= 11.7571 ZZ= -1.2059 XY= 4.8744 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 3.5419 XYY= -0.0000 XXY= 0.0000 XXZ= -6.9723 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1965 XYZ= 33.7269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -915.2718 YYYY= -13298.4699 ZZZZ= -1327.0317 XXXY= 535.7995 XXXZ= -0.0000 YYYX= 531.7458 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -2615.1202 XXZZ= -363.5225 YYZZ= -2547.1557 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 174.0058 N-N= 1.617334016758D+03 E-N=-5.291815149886D+03 KE= 8.823538445821D+02 Symmetry A KE= 4.424883729548D+02 Symmetry B KE= 4.398654716273D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021518 0.001940220 0.000016300 2 6 0.000161957 -0.000123707 -0.000012343 3 6 -0.000121065 -0.000020444 -0.000035369 4 6 -0.000174099 -0.000140026 0.000121593 5 6 0.000165533 0.000075683 0.000066550 6 6 -0.000060321 0.000029064 -0.000111882 7 6 -0.000063067 0.000016682 0.000085485 8 1 0.000004282 -0.000027678 0.000012353 9 6 0.000011707 -0.000004118 0.000010767 10 1 -0.000006125 0.000007146 -0.000009725 11 1 -0.000001887 0.000001896 -0.000000693 12 1 0.000015443 0.000010523 0.000022320 13 7 -0.000093393 -0.000140081 -0.000131776 14 6 0.000424249 -0.000312817 0.000227532 15 6 -0.000132665 0.000509558 -0.000228829 16 7 -0.000164047 -0.000033622 0.000132922 17 6 0.000131732 0.000124892 -0.000067873 18 6 -0.000195753 -0.000109525 -0.000119948 19 6 -0.000064057 -0.000104463 0.000036192 20 6 -0.000054016 0.000196539 0.000011863 21 6 -0.000008659 -0.000065078 -0.000085166 22 6 0.000005057 -0.000066353 0.000112128 23 6 0.000000498 0.000012352 -0.000010821 24 1 0.000001056 -0.000002457 0.000000696 25 1 0.000015401 0.000010289 -0.000022457 26 1 0.000004393 -0.000008314 0.000009733 27 1 -0.000024139 0.000014280 -0.000012264 28 6 0.001790986 -0.000746302 -0.000024172 29 1 -0.000339297 -0.000147123 0.000119520 30 1 -0.000990424 0.000218046 -0.000345420 31 1 -0.000335964 0.000587317 0.000229070 32 1 0.000030373 0.000076485 0.000044926 33 6 0.000142818 0.000040253 0.000022691 34 1 0.000004584 0.000013318 0.000004319 35 1 0.000001291 0.000037623 -0.000024117 36 1 -0.000016633 -0.000050319 0.000010964 37 1 0.000101064 -0.000364973 0.000137875 38 1 -0.000301449 0.000229767 -0.000136984 39 6 0.000090645 0.000117271 -0.000023729 40 1 -0.000052953 0.000003367 -0.000010655 41 1 0.000014039 -0.000000753 -0.000004401 42 1 0.000035518 -0.000012787 0.000023953 43 1 0.000082018 -0.000000651 -0.000045426 44 1 -0.000264155 -0.000260046 -0.000116835 45 1 -0.000166415 -0.000998603 0.000350566 46 1 0.000417459 -0.000532330 -0.000229432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001940220 RMS 0.000303115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001070135 RMS 0.000140566 Search for a local minimum. Step number 1 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00612 0.00612 0.00660 0.00660 0.00681 Eigenvalues --- 0.00681 0.01250 0.01448 0.01448 0.01520 Eigenvalues --- 0.01520 0.01535 0.01535 0.01553 0.01553 Eigenvalues --- 0.01917 0.01917 0.02002 0.02002 0.02025 Eigenvalues --- 0.02025 0.02118 0.02118 0.02157 0.02157 Eigenvalues --- 0.02171 0.02171 0.02185 0.02185 0.03360 Eigenvalues --- 0.03360 0.06951 0.06951 0.07062 0.07062 Eigenvalues --- 0.07151 0.07151 0.07169 0.07169 0.07185 Eigenvalues --- 0.07185 0.07187 0.07187 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.23432 Eigenvalues --- 0.23432 0.23478 0.23478 0.24900 0.24900 Eigenvalues --- 0.24970 0.24970 0.24976 0.24976 0.24996 Eigenvalues --- 0.24996 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.31185 0.31185 0.31551 0.31551 0.31712 Eigenvalues --- 0.31712 0.34073 0.34073 0.34391 0.34391 Eigenvalues --- 0.34463 0.34463 0.34476 0.34476 0.34504 Eigenvalues --- 0.34504 0.34655 0.34655 0.34690 0.34690 Eigenvalues --- 0.34738 0.34738 0.34759 0.34759 0.34759 Eigenvalues --- 0.34759 0.35351 0.35351 0.35356 0.35356 Eigenvalues --- 0.36544 0.41333 0.41333 0.41887 0.41887 Eigenvalues --- 0.43708 0.43708 0.44728 0.44728 0.45595 Eigenvalues --- 0.45595 0.46508 0.46508 0.47023 0.47023 Eigenvalues --- 0.74995 0.74995 RFO step: Lambda=-1.90205136D-05 EMin= 6.11788943D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01128114 RMS(Int)= 0.00001988 Iteration 2 RMS(Cart)= 0.00004120 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 ClnCor: largest displacement from symmetrization is 4.59D-10 for atom 46. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84974 -0.00002 0.00000 -0.00007 -0.00007 2.84967 R2 2.06069 0.00035 0.00000 0.00101 0.00101 2.06170 R3 2.07207 -0.00107 0.00000 -0.00314 -0.00314 2.06893 R4 2.06182 0.00070 0.00000 0.00202 0.00202 2.06384 R5 2.63900 -0.00006 0.00000 -0.00012 -0.00012 2.63888 R6 2.62970 0.00007 0.00000 0.00014 0.00014 2.62984 R7 2.62686 0.00006 0.00000 0.00013 0.00013 2.62700 R8 2.05100 0.00009 0.00000 0.00027 0.00027 2.05127 R9 2.66621 -0.00008 0.00000 -0.00019 -0.00019 2.66602 R10 2.84673 0.00007 0.00000 0.00021 0.00021 2.84694 R11 2.66125 0.00003 0.00000 0.00005 0.00005 2.66130 R12 2.66806 -0.00011 0.00000 -0.00025 -0.00025 2.66781 R13 2.64060 -0.00009 0.00000 -0.00019 -0.00019 2.64041 R14 2.85661 -0.00001 0.00000 -0.00002 -0.00002 2.85659 R15 2.05109 -0.00001 0.00000 -0.00003 -0.00003 2.05106 R16 2.06103 0.00001 0.00000 0.00002 0.00002 2.06105 R17 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 R18 2.06556 0.00001 0.00000 0.00003 0.00003 2.06560 R19 2.40733 0.00004 0.00000 0.00005 0.00005 2.40738 R20 2.76539 -0.00008 0.00000 -0.00022 -0.00022 2.76517 R21 2.06535 0.00038 0.00000 0.00111 0.00111 2.06646 R22 2.40733 0.00004 0.00000 0.00005 0.00005 2.40738 R23 2.06535 0.00038 0.00000 0.00111 0.00111 2.06646 R24 2.66806 -0.00011 0.00000 -0.00025 -0.00025 2.66781 R25 2.66621 -0.00008 0.00000 -0.00019 -0.00019 2.66602 R26 2.66125 0.00003 0.00000 0.00005 0.00005 2.66130 R27 2.62686 0.00006 0.00000 0.00013 0.00013 2.62700 R28 2.84673 0.00007 0.00000 0.00021 0.00021 2.84694 R29 2.63900 -0.00006 0.00000 -0.00012 -0.00012 2.63888 R30 2.05100 0.00009 0.00000 0.00027 0.00027 2.05127 R31 2.62970 0.00007 0.00000 0.00014 0.00014 2.62984 R32 2.84974 -0.00002 0.00000 -0.00007 -0.00007 2.84967 R33 2.64060 -0.00009 0.00000 -0.00019 -0.00019 2.64041 R34 2.05109 -0.00001 0.00000 -0.00003 -0.00003 2.05106 R35 2.85661 -0.00001 0.00000 -0.00002 -0.00002 2.85659 R36 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 R37 2.06556 0.00001 0.00000 0.00003 0.00003 2.06560 R38 2.06103 0.00001 0.00000 0.00002 0.00002 2.06105 R39 2.06069 0.00035 0.00000 0.00101 0.00101 2.06170 R40 2.07207 -0.00107 0.00000 -0.00314 -0.00314 2.06893 R41 2.06182 0.00070 0.00000 0.00202 0.00202 2.06384 R42 2.06068 0.00001 0.00000 0.00004 0.00004 2.06071 R43 2.06676 0.00001 0.00000 0.00002 0.00002 2.06678 R44 2.06488 -0.00001 0.00000 -0.00003 -0.00003 2.06485 R45 2.06488 -0.00001 0.00000 -0.00003 -0.00003 2.06485 R46 2.06068 0.00001 0.00000 0.00004 0.00004 2.06071 R47 2.06676 0.00001 0.00000 0.00002 0.00002 2.06678 A1 1.94428 -0.00004 0.00000 -0.00039 -0.00039 1.94389 A2 1.93627 0.00012 0.00000 0.00122 0.00122 1.93749 A3 1.94490 -0.00009 0.00000 -0.00087 -0.00087 1.94402 A4 1.87508 0.00006 0.00000 0.00099 0.00099 1.87607 A5 1.89141 -0.00008 0.00000 -0.00138 -0.00139 1.89003 A6 1.86869 0.00003 0.00000 0.00048 0.00048 1.86917 A7 2.10949 0.00004 0.00000 0.00017 0.00017 2.10966 A8 2.11702 -0.00005 0.00000 -0.00020 -0.00020 2.11682 A9 2.05668 0.00000 0.00000 0.00002 0.00002 2.05670 A10 2.12896 -0.00001 0.00000 -0.00001 -0.00001 2.12895 A11 2.08284 0.00001 0.00000 0.00002 0.00002 2.08286 A12 2.07128 0.00000 0.00000 0.00000 0.00000 2.07129 A13 2.07582 -0.00001 0.00000 -0.00004 -0.00004 2.07578 A14 2.10479 -0.00004 0.00000 -0.00019 -0.00019 2.10460 A15 2.10242 0.00005 0.00000 0.00020 0.00020 2.10261 A16 2.10147 0.00002 0.00000 0.00006 0.00006 2.10153 A17 2.03946 0.00006 0.00000 0.00026 0.00026 2.03972 A18 2.13902 -0.00007 0.00000 -0.00025 -0.00025 2.13877 A19 2.06313 0.00001 0.00000 0.00001 0.00001 2.06314 A20 2.14415 -0.00005 0.00000 -0.00018 -0.00018 2.14397 A21 2.07493 0.00005 0.00000 0.00020 0.00020 2.07513 A22 2.13928 -0.00001 0.00000 -0.00004 -0.00004 2.13924 A23 2.07887 0.00001 0.00000 0.00007 0.00007 2.07894 A24 2.06500 -0.00000 0.00000 -0.00003 -0.00003 2.06497 A25 1.91964 0.00000 0.00000 0.00006 0.00006 1.91971 A26 1.95407 0.00000 0.00000 0.00001 0.00001 1.95407 A27 1.95835 -0.00001 0.00000 -0.00012 -0.00012 1.95823 A28 1.88666 0.00000 0.00000 0.00008 0.00008 1.88673 A29 1.87106 0.00001 0.00000 0.00009 0.00009 1.87115 A30 1.87054 -0.00001 0.00000 -0.00011 -0.00011 1.87043 A31 2.11142 -0.00021 0.00000 -0.00085 -0.00085 2.11057 A32 2.09384 0.00015 0.00000 0.00068 0.00068 2.09451 A33 2.15830 -0.00006 0.00000 -0.00024 -0.00025 2.15805 A34 2.03087 -0.00008 0.00000 -0.00037 -0.00037 2.03051 A35 2.09384 0.00015 0.00000 0.00068 0.00068 2.09451 A36 2.03087 -0.00008 0.00000 -0.00037 -0.00037 2.03051 A37 2.15830 -0.00006 0.00000 -0.00024 -0.00025 2.15805 A38 2.11142 -0.00021 0.00000 -0.00085 -0.00085 2.11057 A39 2.03946 0.00006 0.00000 0.00026 0.00026 2.03972 A40 2.13902 -0.00007 0.00000 -0.00025 -0.00025 2.13877 A41 2.10147 0.00002 0.00000 0.00006 0.00006 2.10153 A42 2.07582 -0.00001 0.00000 -0.00004 -0.00004 2.07578 A43 2.10242 0.00005 0.00000 0.00020 0.00020 2.10261 A44 2.10479 -0.00004 0.00000 -0.00019 -0.00019 2.10460 A45 2.12896 -0.00001 0.00000 -0.00001 -0.00001 2.12895 A46 2.07128 0.00000 0.00000 0.00000 0.00000 2.07129 A47 2.08284 0.00001 0.00000 0.00002 0.00002 2.08286 A48 2.05668 0.00000 0.00000 0.00002 0.00002 2.05670 A49 2.10949 0.00004 0.00000 0.00017 0.00017 2.10966 A50 2.11702 -0.00005 0.00000 -0.00020 -0.00020 2.11682 A51 2.13928 -0.00001 0.00000 -0.00004 -0.00004 2.13924 A52 2.07887 0.00001 0.00000 0.00007 0.00007 2.07894 A53 2.06500 -0.00000 0.00000 -0.00003 -0.00003 2.06497 A54 2.06313 0.00001 0.00000 0.00001 0.00001 2.06314 A55 2.14415 -0.00005 0.00000 -0.00018 -0.00018 2.14397 A56 2.07493 0.00005 0.00000 0.00020 0.00020 2.07513 A57 1.95407 0.00000 0.00000 0.00001 0.00001 1.95407 A58 1.95835 -0.00001 0.00000 -0.00012 -0.00012 1.95823 A59 1.91964 0.00000 0.00000 0.00006 0.00006 1.91971 A60 1.87054 -0.00001 0.00000 -0.00011 -0.00011 1.87043 A61 1.88666 0.00000 0.00000 0.00008 0.00008 1.88673 A62 1.87106 0.00001 0.00000 0.00009 0.00009 1.87115 A63 1.94428 -0.00004 0.00000 -0.00039 -0.00039 1.94389 A64 1.93627 0.00012 0.00000 0.00122 0.00122 1.93749 A65 1.94490 -0.00009 0.00000 -0.00087 -0.00087 1.94402 A66 1.87508 0.00006 0.00000 0.00099 0.00099 1.87607 A67 1.89141 -0.00008 0.00000 -0.00138 -0.00139 1.89003 A68 1.86869 0.00003 0.00000 0.00048 0.00048 1.86917 A69 1.93200 0.00001 0.00000 0.00013 0.00013 1.93213 A70 1.94715 0.00008 0.00000 0.00052 0.00052 1.94767 A71 1.94002 -0.00009 0.00000 -0.00066 -0.00066 1.93936 A72 1.88452 -0.00002 0.00000 0.00002 0.00002 1.88454 A73 1.89705 0.00003 0.00000 0.00009 0.00009 1.89714 A74 1.86048 -0.00000 0.00000 -0.00010 -0.00010 1.86038 A75 1.94002 -0.00009 0.00000 -0.00066 -0.00066 1.93936 A76 1.93200 0.00001 0.00000 0.00013 0.00013 1.93213 A77 1.94715 0.00008 0.00000 0.00052 0.00052 1.94767 A78 1.89705 0.00003 0.00000 0.00009 0.00009 1.89714 A79 1.86048 -0.00000 0.00000 -0.00010 -0.00010 1.86038 A80 1.88452 -0.00002 0.00000 0.00002 0.00002 1.88454 D1 2.82558 -0.00010 0.00000 -0.00091 -0.00091 2.82467 D2 -0.31777 -0.00011 0.00000 -0.00179 -0.00179 -0.31955 D3 -1.36954 0.00003 0.00000 0.00090 0.00090 -1.36864 D4 1.77030 0.00002 0.00000 0.00002 0.00002 1.77032 D5 0.71088 0.00009 0.00000 0.00174 0.00174 0.71262 D6 -2.43247 0.00008 0.00000 0.00086 0.00086 -2.43161 D7 3.13468 -0.00003 0.00000 -0.00131 -0.00131 3.13337 D8 -0.02194 -0.00000 0.00000 -0.00027 -0.00027 -0.02221 D9 -0.00522 -0.00001 0.00000 -0.00046 -0.00046 -0.00568 D10 3.12135 0.00001 0.00000 0.00058 0.00058 3.12193 D11 -3.11158 0.00002 0.00000 0.00125 0.00125 -3.11033 D12 0.03921 0.00002 0.00000 0.00115 0.00115 0.04036 D13 0.02832 0.00001 0.00000 0.00039 0.00039 0.02871 D14 -3.10409 0.00001 0.00000 0.00029 0.00029 -3.10379 D15 -0.03189 0.00001 0.00000 0.00031 0.00031 -0.03158 D16 3.12886 0.00004 0.00000 0.00197 0.00197 3.13083 D17 3.12464 -0.00001 0.00000 -0.00073 -0.00073 3.12391 D18 0.00220 0.00001 0.00000 0.00094 0.00094 0.00314 D19 0.04729 -0.00000 0.00000 -0.00007 -0.00007 0.04722 D20 3.10470 0.00001 0.00000 0.00090 0.00090 3.10560 D21 -3.11343 -0.00003 0.00000 -0.00174 -0.00174 -3.11517 D22 -0.05602 -0.00001 0.00000 -0.00077 -0.00077 -0.05679 D23 -2.25006 -0.00001 0.00000 -0.00113 -0.00113 -2.25119 D24 -0.13995 -0.00003 0.00000 -0.00137 -0.00137 -0.14131 D25 1.95908 0.00000 0.00000 -0.00090 -0.00090 1.95818 D26 0.91098 0.00001 0.00000 0.00057 0.00057 0.91155 D27 3.02109 -0.00001 0.00000 0.00033 0.00033 3.02142 D28 -1.16307 0.00003 0.00000 0.00079 0.00079 -1.16227 D29 -0.02542 0.00000 0.00000 0.00000 0.00000 -0.02541 D30 3.06823 0.00001 0.00000 0.00078 0.00078 3.06901 D31 -3.07789 -0.00002 0.00000 -0.00105 -0.00105 -3.07894 D32 0.01576 -0.00001 0.00000 -0.00027 -0.00027 0.01548 D33 2.22708 0.00005 0.00000 0.00368 0.00368 2.23075 D34 -1.00066 0.00007 0.00000 0.00469 0.00469 -0.99597 D35 -0.01305 -0.00001 0.00000 -0.00017 -0.00017 -0.01322 D36 3.11942 -0.00000 0.00000 -0.00007 -0.00007 3.11935 D37 -3.10864 -0.00002 0.00000 -0.00091 -0.00091 -3.10955 D38 0.02383 -0.00001 0.00000 -0.00081 -0.00081 0.02302 D39 -2.72533 -0.00002 0.00000 -0.00230 -0.00230 -2.72763 D40 -0.62739 -0.00001 0.00000 -0.00216 -0.00216 -0.62955 D41 1.47680 -0.00002 0.00000 -0.00238 -0.00238 1.47442 D42 0.36801 -0.00001 0.00000 -0.00153 -0.00153 0.36648 D43 2.46594 0.00000 0.00000 -0.00138 -0.00138 2.46456 D44 -1.71305 -0.00001 0.00000 -0.00160 -0.00160 -1.71466 D45 3.11196 0.00007 0.00000 0.00123 0.00123 3.11320 D46 -0.05072 0.00015 0.00000 0.00539 0.00539 -0.04533 D47 -3.12896 0.00008 0.00000 0.00395 0.00395 -3.12501 D48 0.03222 0.00000 0.00000 0.00009 0.00009 0.03232 D49 0.03222 0.00000 0.00000 0.00009 0.00009 0.03232 D50 -3.08978 -0.00008 0.00000 -0.00377 -0.00377 -3.09354 D51 3.11196 0.00007 0.00000 0.00123 0.00123 3.11320 D52 -0.05072 0.00015 0.00000 0.00539 0.00539 -0.04533 D53 2.22708 0.00005 0.00000 0.00368 0.00368 2.23075 D54 -1.00066 0.00007 0.00000 0.00469 0.00469 -0.99597 D55 3.10470 0.00001 0.00000 0.00090 0.00090 3.10560 D56 -0.05602 -0.00001 0.00000 -0.00077 -0.00077 -0.05679 D57 0.04729 -0.00000 0.00000 -0.00007 -0.00007 0.04722 D58 -3.11343 -0.00003 0.00000 -0.00174 -0.00174 -3.11517 D59 -3.07789 -0.00002 0.00000 -0.00105 -0.00105 -3.07894 D60 0.01576 -0.00001 0.00000 -0.00027 -0.00027 0.01548 D61 -0.02542 0.00000 0.00000 0.00000 0.00000 -0.02541 D62 3.06823 0.00001 0.00000 0.00078 0.00078 3.06901 D63 -0.03189 0.00001 0.00000 0.00031 0.00031 -0.03158 D64 3.12464 -0.00001 0.00000 -0.00073 -0.00073 3.12391 D65 3.12886 0.00004 0.00000 0.00197 0.00197 3.13083 D66 0.00220 0.00001 0.00000 0.00094 0.00094 0.00314 D67 3.02109 -0.00001 0.00000 0.00033 0.00033 3.02142 D68 -1.16307 0.00003 0.00000 0.00079 0.00079 -1.16227 D69 0.91098 0.00001 0.00000 0.00057 0.00057 0.91155 D70 -0.13995 -0.00003 0.00000 -0.00137 -0.00137 -0.14131 D71 1.95908 0.00000 0.00000 -0.00090 -0.00090 1.95818 D72 -2.25006 -0.00001 0.00000 -0.00113 -0.00113 -2.25119 D73 -0.00522 -0.00001 0.00000 -0.00046 -0.00046 -0.00568 D74 3.13468 -0.00003 0.00000 -0.00131 -0.00131 3.13337 D75 3.12135 0.00001 0.00000 0.00058 0.00058 3.12193 D76 -0.02194 -0.00000 0.00000 -0.00027 -0.00027 -0.02221 D77 0.02832 0.00001 0.00000 0.00039 0.00039 0.02871 D78 -3.10409 0.00001 0.00000 0.00029 0.00029 -3.10379 D79 -3.11158 0.00002 0.00000 0.00125 0.00125 -3.11033 D80 0.03921 0.00002 0.00000 0.00115 0.00115 0.04036 D81 2.82558 -0.00010 0.00000 -0.00091 -0.00091 2.82467 D82 -1.36954 0.00003 0.00000 0.00090 0.00090 -1.36864 D83 0.71088 0.00009 0.00000 0.00174 0.00174 0.71262 D84 -0.31777 -0.00011 0.00000 -0.00179 -0.00179 -0.31955 D85 1.77030 0.00002 0.00000 0.00002 0.00002 1.77032 D86 -2.43247 0.00008 0.00000 0.00086 0.00086 -2.43161 D87 -0.01305 -0.00001 0.00000 -0.00017 -0.00017 -0.01322 D88 -3.10864 -0.00002 0.00000 -0.00091 -0.00091 -3.10955 D89 3.11942 -0.00000 0.00000 -0.00007 -0.00007 3.11935 D90 0.02383 -0.00001 0.00000 -0.00081 -0.00081 0.02302 D91 -0.62739 -0.00001 0.00000 -0.00216 -0.00216 -0.62955 D92 1.47680 -0.00002 0.00000 -0.00238 -0.00238 1.47442 D93 -2.72533 -0.00002 0.00000 -0.00230 -0.00230 -2.72763 D94 2.46594 0.00000 0.00000 -0.00138 -0.00138 2.46456 D95 -1.71305 -0.00001 0.00000 -0.00160 -0.00160 -1.71466 D96 0.36801 -0.00001 0.00000 -0.00153 -0.00153 0.36648 Item Value Threshold Converged? Maximum Force 0.001070 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.045263 0.001800 NO RMS Displacement 0.011282 0.001200 NO Predicted change in Energy=-9.509942D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001197 0.003887 0.001138 2 6 0 0.000806 0.000724 1.509116 3 6 0 1.199147 -0.008488 2.226002 4 6 0 1.225686 -0.001882 3.615879 5 6 0 0.005339 0.053604 4.321584 6 6 0 -1.220274 0.044153 3.627977 7 6 0 -1.188633 0.009990 2.231507 8 1 0 -2.132126 -0.018591 1.695740 9 6 0 -2.558898 0.009415 4.329362 10 1 0 -3.317637 -0.404887 3.664372 11 1 0 -2.530267 -0.601350 5.233370 12 1 0 -2.896694 1.006323 4.624086 13 7 0 0.080788 0.012888 5.730721 14 6 0 -0.500075 0.894823 6.443244 15 6 0 -0.438471 0.813144 7.902928 16 7 0 -1.034503 1.684845 8.615519 17 6 0 -1.016374 1.605453 10.024910 18 6 0 -0.606732 2.760745 10.723365 19 6 0 -0.614295 2.744342 12.113393 20 6 0 -1.049911 1.632645 12.837548 21 6 0 -1.490945 0.523246 12.122410 22 6 0 -1.479647 0.475357 10.726030 23 6 0 -2.017196 -0.755821 10.032991 24 1 0 -2.578361 -0.504373 9.131352 25 1 0 -1.221017 -1.443442 9.736228 26 1 0 -2.681306 -1.301561 10.704310 27 1 0 -1.867324 -0.338734 12.664048 28 6 0 -1.037613 1.638043 14.345469 29 1 0 -1.684279 0.858633 14.751219 30 1 0 -0.028025 1.461411 14.730413 31 1 0 -1.369076 2.599757 14.742960 32 1 0 -0.282486 3.629723 12.646568 33 6 0 -0.143023 3.982476 9.973697 34 1 0 0.018627 4.816224 10.657720 35 1 0 0.793885 3.796355 9.441039 36 1 0 -0.875363 4.283934 9.220883 37 1 0 0.147897 -0.011063 8.318434 38 1 0 -1.047413 1.745364 6.027565 39 6 0 2.536731 -0.026128 4.357652 40 1 0 2.546755 -0.814957 5.113679 41 1 0 3.366179 -0.191151 3.669221 42 1 0 2.718087 0.914522 4.885336 43 1 0 2.141087 -0.034430 1.687161 44 1 0 -0.966069 -0.305675 -0.397432 45 1 0 0.212946 1.004596 -0.389239 46 1 0 0.766484 -0.665111 -0.398283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507981 0.000000 3 C 2.526907 1.396436 0.000000 4 C 3.816511 2.436963 1.390146 0.000000 5 C 4.320734 2.812969 2.412571 1.410796 0.000000 6 C 3.827215 2.445914 2.796767 2.446423 1.408299 7 C 2.527899 1.391653 2.387857 2.783085 2.407467 8 H 2.724564 2.141167 3.373226 3.868088 3.386595 9 C 5.028682 3.808668 4.306663 3.851267 2.564630 10 H 4.959944 3.977652 4.756825 4.561420 3.418233 11 H 5.843875 4.543004 4.827450 4.133136 2.773015 12 H 5.547458 4.371472 4.853510 4.361992 3.069361 13 N 5.730142 4.222379 3.678890 2.404904 1.411742 14 C 6.522712 5.039436 4.635564 3.431665 2.337634 15 C 7.955280 6.460172 5.965262 4.670382 3.687803 16 N 8.837751 7.376252 6.977284 5.740200 4.709575 17 C 10.201787 8.725168 8.266577 6.977538 5.998338 18 C 11.087650 9.637904 9.117840 7.842589 6.977538 19 C 12.433650 10.970710 10.422434 9.117840 8.266577 20 C 12.981952 11.493499 10.970710 9.637904 8.725168 21 C 12.223807 10.730348 10.269286 8.945217 7.956904 22 C 10.836904 9.347113 8.925274 7.622390 6.587866 23 C 10.261050 8.792106 8.476582 7.229387 6.112772 24 H 9.501223 8.062611 7.886654 6.718906 5.488233 25 H 9.917689 8.441791 8.019961 6.747082 5.750084 26 H 11.111161 9.666502 9.413376 8.197536 7.056467 27 H 12.804610 11.315372 10.884167 9.568152 8.559059 28 C 14.474441 12.981952 12.433650 11.087650 10.201787 29 H 14.870652 13.376427 12.882045 11.541411 10.596233 30 H 14.801243 13.301772 12.650172 11.280332 10.503654 31 H 15.031218 13.556038 13.041202 11.718074 10.815590 32 H 13.158042 11.717198 11.136427 9.849695 9.065144 33 C 10.737872 9.355435 8.817935 7.626947 6.885087 34 H 11.692802 10.338583 9.785976 8.617346 7.926496 35 H 10.204063 8.828997 8.166873 6.967463 6.390525 36 H 10.202492 8.864813 8.465036 7.361976 6.532569 37 H 8.318602 6.810916 6.182463 4.824493 3.999913 38 H 6.360043 4.955695 4.751306 3.746475 2.623111 39 C 5.040739 3.813895 2.516620 1.506538 2.532905 40 H 5.769614 4.487769 3.287114 2.156321 2.800109 41 H 4.981563 4.003574 2.610033 2.149507 3.432307 42 H 5.662696 4.429165 3.198621 2.163002 2.901378 43 H 2.724568 2.147961 1.085483 2.135175 3.392544 44 H 1.091004 2.159549 3.414511 4.582875 4.831338 45 H 1.094828 2.157896 2.972948 4.252013 4.810337 46 H 1.092136 2.160502 2.739566 4.094415 4.834567 6 7 8 9 10 6 C 0.000000 7 C 1.397247 0.000000 8 H 2.137510 1.085376 0.000000 9 C 1.511642 2.505719 2.668124 0.000000 10 H 2.145203 2.599594 2.330274 1.090662 0.000000 11 H 2.170263 3.344384 3.607347 1.091368 1.766439 12 H 2.174485 3.103964 3.195344 1.093066 1.757771 13 N 2.472907 3.722356 4.602070 2.988606 3.999204 14 C 3.027879 4.358414 5.102618 3.080779 4.165337 15 C 4.413362 5.776921 6.487636 4.232324 5.266740 16 N 5.253756 6.601857 7.210396 4.847884 5.838967 17 C 6.587866 7.956904 8.559059 6.112772 7.056467 18 C 7.622390 8.945217 9.568152 7.229387 8.197536 19 C 8.925274 10.269286 10.884167 8.476582 9.413376 20 C 9.347113 10.730348 11.315372 8.792106 9.666502 21 C 8.512237 9.908824 10.460408 7.882648 8.702680 22 C 7.115867 8.512237 9.067295 6.503787 7.349833 23 C 6.503787 7.882648 8.370571 5.780174 6.509501 24 H 5.694946 7.057179 7.464813 4.829437 5.517635 25 H 6.286785 7.644237 8.216433 5.756294 6.507061 26 H 7.349833 8.702680 9.116027 6.509501 7.125284 27 H 9.067295 10.460408 10.976173 8.370571 9.116027 28 C 10.836904 12.223807 12.804610 10.261050 11.111161 29 H 11.162669 12.558227 13.092578 10.492913 11.277522 30 H 11.255850 12.636309 13.286096 10.802568 11.694524 31 H 11.405968 12.777947 13.329214 10.796693 11.643019 32 H 9.750423 11.063321 11.689824 9.352251 10.303886 33 C 7.545794 8.764443 9.406893 7.313014 8.314728 34 H 8.586315 9.775399 10.407605 8.354469 9.343317 35 H 7.206077 8.381187 9.116195 7.191058 8.241658 36 H 7.026756 8.198544 8.758935 6.710646 7.669717 37 H 4.886238 6.231969 7.004186 4.820772 5.815953 38 H 2.946527 4.176305 4.801338 2.860420 3.919462 39 C 3.827852 4.289538 5.374389 5.095832 5.907430 40 H 4.139552 4.789632 5.848797 5.230912 6.054729 41 H 4.592670 4.780563 5.844292 5.965111 6.687235 42 H 4.224829 4.808684 5.879522 5.382833 6.297742 43 H 3.882227 3.374213 4.273250 5.391939 5.817583 44 H 4.048570 2.657160 2.413188 4.997897 4.694462 45 H 4.372024 3.134002 3.300517 5.562257 5.557286 46 H 4.545441 3.345749 3.633849 5.819259 5.766535 11 12 13 14 15 11 H 0.000000 12 H 1.757871 0.000000 13 N 2.728049 3.328206 0.000000 14 C 2.797143 3.010905 1.273932 0.000000 15 C 3.674635 4.102558 2.372451 1.463264 0.000000 16 N 4.347749 4.456421 3.515875 2.372451 1.273932 17 C 5.488233 5.750084 4.709575 3.687803 2.337634 18 C 6.718906 6.747082 5.740200 4.670382 3.431665 19 C 7.886654 8.019961 6.977284 5.965262 4.635564 20 C 8.062611 8.441791 7.376252 6.460172 5.039436 21 C 7.057179 7.644237 6.601857 5.776921 4.358414 22 C 5.694946 6.286785 5.253756 4.413362 3.027879 23 C 4.829437 5.756294 4.847884 4.232324 3.080779 24 H 3.899484 4.764345 4.347749 3.674635 2.797143 25 H 4.764345 5.911281 4.456421 4.102558 3.010905 26 H 5.517635 6.507061 5.838967 5.266740 4.165337 27 H 7.464813 8.216433 7.210396 6.487636 5.102618 28 C 9.501223 9.917689 8.837751 7.955280 6.522712 29 H 9.666266 10.200519 9.230392 8.392025 6.960833 30 H 10.035438 10.515428 9.116169 8.319917 6.870464 31 H 10.100879 10.356846 9.487595 8.517467 7.130502 32 H 8.826664 8.836093 7.812965 6.782938 5.519019 33 C 7.012923 6.712565 5.814686 4.703741 3.797373 34 H 8.079018 7.708384 6.881223 5.779986 4.880826 35 H 6.935003 6.678899 5.346924 4.368065 3.575477 36 H 6.519583 5.996587 5.597973 4.397976 3.738217 37 H 4.127785 4.894161 2.588694 2.181016 1.093521 38 H 2.887329 2.436345 2.088643 1.093521 2.181016 39 C 5.174189 5.537062 2.813982 3.797373 4.703741 40 H 5.082923 5.760894 2.673398 3.738217 4.397976 41 H 6.114155 6.447425 3.883967 4.880826 5.779986 42 H 5.473957 5.621605 2.912553 3.575477 4.368065 43 H 5.892244 5.923506 4.538440 5.519019 6.782938 44 H 5.851502 5.537535 6.225082 6.960833 8.392025 45 H 6.458948 5.899431 6.201198 6.870464 8.319917 46 H 6.525959 6.437138 6.204397 7.130502 8.517467 16 17 18 19 20 16 N 0.000000 17 C 1.411742 0.000000 18 C 2.404904 1.410796 0.000000 19 C 3.678890 2.412571 1.390146 0.000000 20 C 4.222379 2.812969 2.436963 1.396436 0.000000 21 C 3.722356 2.407467 2.783085 2.387857 1.391653 22 C 2.472907 1.408299 2.446423 2.796767 2.445914 23 C 2.988606 2.564630 3.851267 4.306663 3.808668 24 H 2.728049 2.773015 4.133136 4.827450 4.543004 25 H 3.328206 3.069361 4.361992 4.853510 4.371472 26 H 3.999204 3.418233 4.561420 4.756825 3.977652 27 H 4.602070 3.386595 3.868088 3.373226 2.141167 28 C 5.730142 4.320734 3.816511 2.526907 1.507981 29 H 6.225082 4.831338 4.582875 3.414511 2.159549 30 H 6.201198 4.810337 4.252013 2.972948 2.157896 31 H 6.204397 4.834567 4.094415 2.739566 2.160502 32 H 4.538440 3.392544 2.135175 1.085483 2.147961 33 C 2.813982 2.532905 1.506538 2.516620 3.813895 34 H 3.883967 3.432307 2.149507 2.610033 4.003574 35 H 2.912553 2.901378 2.163002 3.198621 4.429165 36 H 2.673398 2.800109 2.156321 3.287114 4.487769 37 H 2.088643 2.623111 3.746475 4.751306 4.955695 38 H 2.588694 3.999913 4.824493 6.182463 6.810916 39 C 5.814686 6.885087 7.626947 8.817935 9.355435 40 H 5.597973 6.532569 7.361976 8.465036 8.864813 41 H 6.881223 7.926496 8.617346 9.785976 10.338583 42 H 5.346924 6.390525 6.967463 8.166873 8.828997 43 H 7.812965 9.065144 9.849695 11.136427 11.717198 44 H 9.230392 10.596233 11.541411 12.882045 13.376427 45 H 9.116169 10.503654 11.280332 12.650172 13.301772 46 H 9.487595 10.815590 11.718074 13.041202 13.556038 21 22 23 24 25 21 C 0.000000 22 C 1.397247 0.000000 23 C 2.505719 1.511642 0.000000 24 H 3.344384 2.170263 1.091368 0.000000 25 H 3.103964 2.174485 1.093066 1.757871 0.000000 26 H 2.599594 2.145203 1.090662 1.766439 1.757771 27 H 1.085376 2.137510 2.668124 3.607347 3.195344 28 C 2.527899 3.827215 5.028682 5.843875 5.547458 29 H 2.657160 4.048570 4.997897 5.851502 5.537535 30 H 3.134002 4.372024 5.562257 6.458948 5.899431 31 H 3.345749 4.545441 5.819259 6.525959 6.437138 32 H 3.374213 3.882227 5.391939 5.892244 5.923506 33 C 4.289538 3.827852 5.095832 5.174189 5.537062 34 H 4.780563 4.592670 5.965111 6.114155 6.447425 35 H 4.808684 4.224829 5.382833 5.473957 5.621605 36 H 4.789632 4.139552 5.230912 5.082923 5.760894 37 H 4.176305 2.946527 2.860420 2.887329 2.436345 38 H 6.231969 4.886238 4.820772 4.127785 4.894161 39 C 8.764443 7.545794 7.313014 7.012923 6.712565 40 H 8.198544 7.026756 6.710646 6.519583 5.996587 41 H 9.775399 8.586315 8.354469 8.079018 7.708384 42 H 8.381187 7.206077 7.191058 6.935003 6.678899 43 H 11.063321 9.750423 9.352251 8.826664 8.836093 44 H 12.558227 11.162669 10.492913 9.666266 10.200519 45 H 12.636309 11.255850 10.802568 10.035438 10.515428 46 H 12.777947 11.405968 10.796693 10.100879 10.356846 26 27 28 29 30 26 H 0.000000 27 H 2.330274 0.000000 28 C 4.959944 2.724564 0.000000 29 H 4.694462 2.413188 1.091004 0.000000 30 H 5.557286 3.300517 1.094828 1.762654 0.000000 31 H 5.766535 3.633849 1.092136 1.769445 1.759093 32 H 5.817583 4.273250 2.724568 3.751469 3.018069 33 C 5.907430 5.374389 5.040739 5.912578 5.384733 34 H 6.687235 5.844292 4.981563 5.942992 5.276721 35 H 6.297742 5.879522 5.662696 6.555114 5.839947 36 H 6.054729 5.848797 5.769614 6.555276 6.248164 37 H 3.919462 4.801338 6.360043 6.744921 6.581232 38 H 5.815953 7.004186 8.318602 8.791702 8.766947 39 C 8.314728 9.406893 10.737872 11.252820 10.788184 40 H 7.669717 8.758935 10.202492 10.657613 10.212391 41 H 9.343317 10.407605 11.692802 12.223741 11.687667 42 H 8.241658 9.116195 10.204063 10.803684 10.235515 43 H 10.303886 11.689824 13.158042 13.641869 13.306728 44 H 11.277522 13.092578 14.870652 15.210295 15.259562 45 H 11.694524 13.286096 14.801243 15.259562 15.128471 46 H 11.643019 13.329214 15.031218 15.421914 15.298065 31 32 33 34 35 31 H 0.000000 32 H 2.576115 0.000000 33 C 5.114782 2.699653 0.000000 34 H 4.850529 2.335374 1.090483 0.000000 35 H 5.849839 3.385522 1.093692 1.766768 0.000000 36 H 5.794268 3.537628 1.092670 1.773993 1.752881 37 H 7.098742 5.672152 4.332769 5.365787 4.021688 38 H 8.763080 6.924386 4.625424 5.657292 4.387339 39 C 11.401984 9.487854 7.402023 8.335471 6.594673 40 H 10.941529 9.192617 7.339621 8.296868 6.562225 41 H 12.362828 10.416554 8.335471 9.225997 7.472000 42 H 10.803596 8.752856 6.594673 7.472000 5.723805 43 H 13.773673 11.807130 9.487854 10.416554 8.752856 44 H 15.421914 13.641869 11.252820 12.223741 10.803684 45 H 15.298065 13.306728 10.788184 11.687667 10.235515 46 H 15.635767 13.773673 11.401984 12.362828 10.803596 36 37 38 39 40 36 H 0.000000 37 H 4.506493 0.000000 38 H 4.083040 3.124401 0.000000 39 C 7.339621 4.625424 4.332769 0.000000 40 H 7.387740 4.083040 4.506493 1.092670 0.000000 41 H 8.296868 5.657292 5.365787 1.090483 1.773993 42 H 6.562225 4.387339 4.021688 1.093692 1.752881 43 H 9.192617 6.924386 5.672152 2.699653 3.537628 44 H 10.657613 8.791702 6.744921 5.912578 6.555276 45 H 10.212391 8.766947 6.581232 5.384733 6.248164 46 H 10.941529 8.763080 7.098742 5.114782 5.794268 41 42 43 44 45 41 H 0.000000 42 H 1.766768 0.000000 43 H 2.335374 3.385522 0.000000 44 H 5.942992 6.555114 3.751469 0.000000 45 H 5.276721 5.839947 3.018069 1.762654 0.000000 46 H 4.850529 5.849839 2.576115 1.769445 1.759093 46 46 H 0.000000 Stoichiometry C20H24N2 Framework group C2[X(C20H24N2)] Deg. of freedom 67 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016797 7.237201 0.000583 2 6 0 -0.217369 5.742637 0.008236 3 6 0 -0.984081 5.117457 -0.977327 4 6 0 -1.176049 3.740784 -0.997896 5 6 0 -0.546083 2.949035 -0.014727 6 6 0 0.217369 3.551287 1.003968 7 6 0 0.355284 4.941657 0.991698 8 1 0 0.925736 5.409446 1.787813 9 6 0 0.839414 2.765499 2.135631 10 1 0 1.007469 3.417224 2.993859 11 1 0 0.202977 1.939148 2.456841 12 1 0 1.807061 2.338876 1.859145 13 7 0 -0.806597 1.561969 -0.049301 14 6 0 0.146562 0.716802 -0.058451 15 6 0 -0.146562 -0.716802 -0.058451 16 7 0 0.806597 -1.561969 -0.049301 17 6 0 0.546083 -2.949035 -0.014727 18 6 0 1.176049 -3.740784 -0.997896 19 6 0 0.984081 -5.117457 -0.977327 20 6 0 0.217369 -5.742637 0.008236 21 6 0 -0.355284 -4.941657 0.991698 22 6 0 -0.217369 -3.551287 1.003968 23 6 0 -0.839414 -2.765499 2.135631 24 1 0 -0.202977 -1.939148 2.456841 25 1 0 -1.807061 -2.338876 1.859145 26 1 0 -1.007469 -3.417224 2.993859 27 1 0 -0.925736 -5.409446 1.787813 28 6 0 0.016797 -7.237201 0.000583 29 1 0 -0.317992 -7.598496 0.974067 30 1 0 -0.739088 -7.528041 -0.736098 31 1 0 0.938512 -7.761347 -0.261090 32 1 0 1.457228 -5.720889 -1.745621 33 6 0 2.020918 -3.100545 -2.068385 34 1 0 2.526238 -3.859777 -2.666191 35 1 0 1.418165 -2.485819 -2.742895 36 1 0 2.773858 -2.439342 -1.632702 37 1 0 -1.203607 -0.995892 -0.081992 38 1 0 1.203607 0.995892 -0.081992 39 6 0 -2.020918 3.100545 -2.068385 40 1 0 -2.773858 2.439342 -1.632702 41 1 0 -2.526238 3.859777 -2.666191 42 1 0 -1.418165 2.485819 -2.742895 43 1 0 -1.457228 5.720889 -1.745621 44 1 0 0.317992 7.598496 0.974067 45 1 0 0.739088 7.528041 -0.736098 46 1 0 -0.938512 7.761347 -0.261090 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8158409 0.0929586 0.0901402 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 391 symmetry adapted cartesian basis functions of A symmetry. There are 391 symmetry adapted cartesian basis functions of B symmetry. There are 369 symmetry adapted basis functions of A symmetry. There are 369 symmetry adapted basis functions of B symmetry. 738 basis functions, 1116 primitive gaussians, 782 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1617.4837966229 Hartrees. NAtoms= 46 NActive= 46 NUniq= 23 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 738 RedAO= T EigKep= 1.33D-06 NBF= 369 369 NBsUse= 734 1.00D-06 EigRej= 7.29D-07 NBFU= 367 367 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262326/Gau-34787.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000323 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) Virtual (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32393388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2030 1735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2235. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1847 1780. Error on total polarization charges = 0.02259 SCF Done: E(RB3LYP) = -886.345187116 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0045 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011686 0.000280170 -0.000019378 2 6 0.000096272 -0.000035706 0.000007521 3 6 -0.000028797 0.000029582 -0.000051243 4 6 -0.000055281 -0.000002288 0.000078798 5 6 0.000010550 -0.000032401 0.000064237 6 6 -0.000055240 0.000029380 -0.000137951 7 6 -0.000070689 0.000000789 0.000073923 8 1 0.000005451 -0.000007292 -0.000005494 9 6 -0.000038019 -0.000015546 -0.000047410 10 1 0.000003497 0.000006731 -0.000005442 11 1 -0.000010039 -0.000008870 -0.000000629 12 1 -0.000017405 -0.000030073 -0.000014109 13 7 0.000225845 0.000069573 -0.000053378 14 6 -0.000138606 -0.000073168 0.000173764 15 6 -0.000120791 -0.000101856 -0.000172610 16 7 0.000149374 0.000183600 0.000051709 17 6 -0.000026489 0.000021646 -0.000064166 18 6 -0.000023295 -0.000050730 -0.000078449 19 6 0.000016966 -0.000037565 0.000051296 20 6 0.000002879 0.000102607 -0.000007962 21 6 -0.000026179 -0.000066149 -0.000073492 22 6 0.000007411 -0.000061652 0.000138164 23 6 -0.000028357 -0.000029239 0.000047705 24 1 -0.000011979 -0.000005986 0.000000727 25 1 -0.000034315 -0.000004824 0.000014339 26 1 0.000007584 0.000000745 0.000005393 27 1 -0.000004688 0.000007807 0.000005491 28 6 0.000255542 -0.000115632 0.000018293 29 1 -0.000072044 0.000027818 0.000010655 30 1 -0.000092112 0.000034936 -0.000045421 31 1 -0.000076045 0.000035694 0.000029156 32 1 -0.000008476 0.000001849 -0.000001389 33 6 -0.000005729 0.000030534 0.000002318 34 1 -0.000004645 -0.000007084 0.000002855 35 1 -0.000010248 -0.000009626 0.000010803 36 1 0.000001460 -0.000002313 -0.000008033 37 1 0.000087277 0.000069791 -0.000039358 38 1 0.000097625 0.000054968 0.000038535 39 6 0.000026155 -0.000016752 -0.000002409 40 1 -0.000001549 0.000002253 0.000008033 41 1 -0.000008325 -0.000001668 -0.000002797 42 1 -0.000012828 -0.000005944 -0.000010700 43 1 -0.000001449 -0.000008546 0.000001433 44 1 -0.000001236 -0.000077263 -0.000010329 45 1 -0.000001804 -0.000098305 0.000045839 46 1 0.000004457 -0.000083997 -0.000028837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280170 RMS 0.000066199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273960 RMS 0.000057558 Search for a local minimum. Step number 2 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -8.09D-06 DEPred=-9.51D-06 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 5.0454D-01 5.3707D-02 Trust test= 8.51D-01 RLast= 1.79D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00608 0.00612 0.00660 0.00660 0.00680 Eigenvalues --- 0.00681 0.01250 0.01448 0.01457 0.01500 Eigenvalues --- 0.01520 0.01535 0.01553 0.01553 0.01646 Eigenvalues --- 0.01917 0.01920 0.02001 0.02002 0.02025 Eigenvalues --- 0.02114 0.02118 0.02144 0.02157 0.02157 Eigenvalues --- 0.02171 0.02181 0.02185 0.02316 0.03360 Eigenvalues --- 0.03785 0.06420 0.06952 0.06970 0.07072 Eigenvalues --- 0.07148 0.07154 0.07172 0.07172 0.07175 Eigenvalues --- 0.07176 0.07186 0.07187 0.15879 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16092 0.21591 0.22000 0.23401 Eigenvalues --- 0.23432 0.23478 0.23480 0.23787 0.24902 Eigenvalues --- 0.24935 0.24970 0.24971 0.24976 0.24993 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25500 Eigenvalues --- 0.31134 0.31185 0.31536 0.31551 0.31712 Eigenvalues --- 0.31720 0.32435 0.34073 0.34391 0.34391 Eigenvalues --- 0.34448 0.34463 0.34476 0.34504 0.34504 Eigenvalues --- 0.34531 0.34652 0.34655 0.34690 0.34713 Eigenvalues --- 0.34738 0.34739 0.34753 0.34759 0.34759 Eigenvalues --- 0.34782 0.35351 0.35351 0.35356 0.35363 Eigenvalues --- 0.36721 0.41332 0.41495 0.41887 0.42414 Eigenvalues --- 0.43708 0.43895 0.44728 0.45185 0.45595 Eigenvalues --- 0.45680 0.46508 0.46517 0.47023 0.47036 Eigenvalues --- 0.74995 0.75043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.13405280D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76607 0.23393 Iteration 1 RMS(Cart)= 0.00886995 RMS(Int)= 0.00001047 Iteration 2 RMS(Cart)= 0.00002478 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 3.32D-11 for atom 45. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84967 0.00001 0.00002 0.00000 0.00002 2.84969 R2 2.06170 0.00003 -0.00024 0.00056 0.00032 2.06202 R3 2.06893 -0.00011 0.00073 -0.00179 -0.00106 2.06787 R4 2.06384 0.00007 -0.00047 0.00114 0.00067 2.06451 R5 2.63888 -0.00006 0.00003 -0.00019 -0.00016 2.63872 R6 2.62984 0.00004 -0.00003 0.00013 0.00010 2.62994 R7 2.62700 0.00003 -0.00003 0.00010 0.00007 2.62707 R8 2.05127 -0.00000 -0.00006 0.00012 0.00006 2.05133 R9 2.66602 -0.00004 0.00004 -0.00016 -0.00012 2.66590 R10 2.84694 -0.00000 -0.00005 0.00010 0.00005 2.84700 R11 2.66130 0.00022 -0.00001 0.00047 0.00046 2.66176 R12 2.66781 0.00006 0.00006 0.00000 0.00006 2.66787 R13 2.64041 -0.00004 0.00004 -0.00016 -0.00012 2.64030 R14 2.85659 0.00002 0.00001 0.00006 0.00006 2.85665 R15 2.05106 -0.00000 0.00001 -0.00002 -0.00001 2.05105 R16 2.06105 -0.00000 -0.00000 0.00001 0.00000 2.06105 R17 2.06239 0.00000 0.00000 0.00001 0.00001 2.06240 R18 2.06560 -0.00003 -0.00001 -0.00005 -0.00006 2.06554 R19 2.40738 0.00009 -0.00001 0.00013 0.00012 2.40750 R20 2.76517 -0.00010 0.00005 -0.00035 -0.00030 2.76487 R21 2.06646 -0.00002 -0.00026 0.00048 0.00022 2.06668 R22 2.40738 0.00009 -0.00001 0.00013 0.00012 2.40750 R23 2.06646 -0.00002 -0.00026 0.00048 0.00022 2.06668 R24 2.66781 0.00006 0.00006 0.00000 0.00006 2.66787 R25 2.66602 -0.00004 0.00004 -0.00016 -0.00012 2.66590 R26 2.66130 0.00022 -0.00001 0.00047 0.00046 2.66176 R27 2.62700 0.00003 -0.00003 0.00010 0.00007 2.62707 R28 2.84694 -0.00000 -0.00005 0.00010 0.00005 2.84700 R29 2.63888 -0.00006 0.00003 -0.00019 -0.00016 2.63872 R30 2.05127 -0.00000 -0.00006 0.00012 0.00006 2.05133 R31 2.62984 0.00004 -0.00003 0.00013 0.00010 2.62994 R32 2.84967 0.00001 0.00002 0.00000 0.00002 2.84969 R33 2.64041 -0.00004 0.00004 -0.00016 -0.00012 2.64030 R34 2.05106 -0.00000 0.00001 -0.00002 -0.00001 2.05105 R35 2.85659 0.00002 0.00001 0.00006 0.00006 2.85665 R36 2.06239 0.00000 0.00000 0.00001 0.00001 2.06240 R37 2.06560 -0.00003 -0.00001 -0.00005 -0.00006 2.06554 R38 2.06105 -0.00000 -0.00000 0.00001 0.00000 2.06105 R39 2.06170 0.00003 -0.00024 0.00056 0.00032 2.06202 R40 2.06893 -0.00011 0.00073 -0.00179 -0.00106 2.06787 R41 2.06384 0.00007 -0.00047 0.00114 0.00067 2.06451 R42 2.06071 -0.00000 -0.00001 0.00001 -0.00000 2.06071 R43 2.06678 -0.00001 -0.00000 -0.00002 -0.00003 2.06675 R44 2.06485 0.00000 0.00001 -0.00001 0.00000 2.06485 R45 2.06485 0.00000 0.00001 -0.00001 0.00000 2.06485 R46 2.06071 -0.00000 -0.00001 0.00001 -0.00000 2.06071 R47 2.06678 -0.00001 -0.00000 -0.00002 -0.00003 2.06675 A1 1.94389 -0.00001 0.00009 -0.00028 -0.00018 1.94371 A2 1.93749 0.00001 -0.00029 0.00080 0.00052 1.93801 A3 1.94402 -0.00001 0.00020 -0.00057 -0.00036 1.94366 A4 1.87607 0.00004 -0.00023 0.00087 0.00064 1.87672 A5 1.89003 -0.00005 0.00032 -0.00122 -0.00090 1.88913 A6 1.86917 0.00002 -0.00011 0.00042 0.00030 1.86948 A7 2.10966 0.00002 -0.00004 0.00016 0.00012 2.10978 A8 2.11682 -0.00002 0.00005 -0.00013 -0.00008 2.11674 A9 2.05670 -0.00000 -0.00001 -0.00003 -0.00004 2.05667 A10 2.12895 0.00001 0.00000 -0.00002 -0.00001 2.12894 A11 2.08286 -0.00000 -0.00001 0.00002 0.00001 2.08287 A12 2.07129 -0.00000 -0.00000 0.00000 0.00000 2.07129 A13 2.07578 0.00005 0.00001 0.00016 0.00017 2.07595 A14 2.10460 -0.00004 0.00004 -0.00023 -0.00019 2.10441 A15 2.10261 -0.00001 -0.00005 0.00006 0.00001 2.10262 A16 2.10153 -0.00007 -0.00001 -0.00020 -0.00022 2.10131 A17 2.03972 -0.00020 -0.00006 -0.00062 -0.00068 2.03904 A18 2.13877 0.00027 0.00006 0.00079 0.00085 2.13962 A19 2.06314 -0.00001 -0.00000 -0.00002 -0.00002 2.06313 A20 2.14397 0.00016 0.00004 0.00042 0.00046 2.14443 A21 2.07513 -0.00015 -0.00005 -0.00045 -0.00050 2.07463 A22 2.13924 0.00002 0.00001 0.00008 0.00009 2.13932 A23 2.07894 -0.00002 -0.00002 -0.00006 -0.00007 2.07887 A24 2.06497 -0.00000 0.00001 -0.00002 -0.00002 2.06496 A25 1.91971 -0.00002 -0.00001 -0.00014 -0.00015 1.91955 A26 1.95407 0.00001 -0.00000 0.00010 0.00010 1.95417 A27 1.95823 0.00003 0.00003 0.00014 0.00016 1.95839 A28 1.88673 -0.00000 -0.00002 -0.00002 -0.00003 1.88670 A29 1.87115 -0.00002 -0.00002 -0.00010 -0.00013 1.87102 A30 1.87043 -0.00001 0.00003 0.00001 0.00004 1.87047 A31 2.11057 0.00021 0.00020 0.00032 0.00052 2.11109 A32 2.09451 -0.00000 -0.00016 0.00031 0.00015 2.09466 A33 2.15805 0.00003 0.00006 0.00004 0.00010 2.15815 A34 2.03051 -0.00003 0.00009 -0.00038 -0.00029 2.03021 A35 2.09451 -0.00000 -0.00016 0.00031 0.00015 2.09466 A36 2.03051 -0.00003 0.00009 -0.00038 -0.00029 2.03021 A37 2.15805 0.00003 0.00006 0.00004 0.00010 2.15815 A38 2.11057 0.00021 0.00020 0.00032 0.00052 2.11109 A39 2.03972 -0.00020 -0.00006 -0.00062 -0.00068 2.03904 A40 2.13877 0.00027 0.00006 0.00079 0.00085 2.13962 A41 2.10153 -0.00007 -0.00001 -0.00020 -0.00022 2.10131 A42 2.07578 0.00005 0.00001 0.00016 0.00017 2.07595 A43 2.10261 -0.00001 -0.00005 0.00006 0.00001 2.10262 A44 2.10460 -0.00004 0.00004 -0.00023 -0.00019 2.10441 A45 2.12895 0.00001 0.00000 -0.00002 -0.00001 2.12894 A46 2.07129 -0.00000 -0.00000 0.00000 0.00000 2.07129 A47 2.08286 -0.00000 -0.00001 0.00002 0.00001 2.08287 A48 2.05670 -0.00000 -0.00001 -0.00003 -0.00004 2.05667 A49 2.10966 0.00002 -0.00004 0.00016 0.00012 2.10978 A50 2.11682 -0.00002 0.00005 -0.00013 -0.00008 2.11674 A51 2.13924 0.00002 0.00001 0.00008 0.00009 2.13932 A52 2.07894 -0.00002 -0.00002 -0.00006 -0.00007 2.07887 A53 2.06497 -0.00000 0.00001 -0.00002 -0.00002 2.06496 A54 2.06314 -0.00001 -0.00000 -0.00002 -0.00002 2.06313 A55 2.14397 0.00016 0.00004 0.00042 0.00046 2.14443 A56 2.07513 -0.00015 -0.00005 -0.00045 -0.00050 2.07463 A57 1.95407 0.00001 -0.00000 0.00010 0.00010 1.95417 A58 1.95823 0.00003 0.00003 0.00014 0.00016 1.95839 A59 1.91971 -0.00002 -0.00001 -0.00014 -0.00015 1.91955 A60 1.87043 -0.00001 0.00003 0.00001 0.00004 1.87047 A61 1.88673 -0.00000 -0.00002 -0.00002 -0.00003 1.88670 A62 1.87115 -0.00002 -0.00002 -0.00010 -0.00013 1.87102 A63 1.94389 -0.00001 0.00009 -0.00028 -0.00018 1.94371 A64 1.93749 0.00001 -0.00029 0.00080 0.00052 1.93801 A65 1.94402 -0.00001 0.00020 -0.00057 -0.00036 1.94366 A66 1.87607 0.00004 -0.00023 0.00087 0.00064 1.87672 A67 1.89003 -0.00005 0.00032 -0.00122 -0.00090 1.88913 A68 1.86917 0.00002 -0.00011 0.00042 0.00030 1.86948 A69 1.93213 -0.00001 -0.00003 0.00003 0.00000 1.93213 A70 1.94767 -0.00002 -0.00012 0.00014 0.00001 1.94769 A71 1.93936 0.00001 0.00016 -0.00027 -0.00012 1.93924 A72 1.88454 0.00001 -0.00000 0.00005 0.00005 1.88459 A73 1.89714 0.00001 -0.00002 0.00010 0.00008 1.89722 A74 1.86038 0.00000 0.00002 -0.00004 -0.00002 1.86036 A75 1.93936 0.00001 0.00016 -0.00027 -0.00012 1.93924 A76 1.93213 -0.00001 -0.00003 0.00003 0.00000 1.93213 A77 1.94767 -0.00002 -0.00012 0.00014 0.00001 1.94769 A78 1.89714 0.00001 -0.00002 0.00010 0.00008 1.89722 A79 1.86038 0.00000 0.00002 -0.00004 -0.00002 1.86036 A80 1.88454 0.00001 -0.00000 0.00005 0.00005 1.88459 D1 2.82467 -0.00004 0.00021 -0.00085 -0.00064 2.82403 D2 -0.31955 -0.00003 0.00042 -0.00092 -0.00050 -0.32006 D3 -1.36864 0.00001 -0.00021 0.00060 0.00039 -1.36824 D4 1.77032 0.00001 -0.00000 0.00054 0.00053 1.77086 D5 0.71262 0.00003 -0.00041 0.00129 0.00088 0.71350 D6 -2.43161 0.00004 -0.00020 0.00122 0.00102 -2.43058 D7 3.13337 0.00000 0.00031 -0.00028 0.00003 3.13340 D8 -0.02221 -0.00000 0.00006 -0.00027 -0.00021 -0.02242 D9 -0.00568 -0.00000 0.00011 -0.00022 -0.00011 -0.00578 D10 3.12193 -0.00001 -0.00014 -0.00021 -0.00034 3.12158 D11 -3.11033 -0.00001 -0.00029 0.00044 0.00015 -3.11018 D12 0.04036 0.00001 -0.00027 0.00089 0.00062 0.04098 D13 0.02871 -0.00000 -0.00009 0.00038 0.00029 0.02899 D14 -3.10379 0.00001 -0.00007 0.00083 0.00076 -3.10303 D15 -0.03158 -0.00001 -0.00007 -0.00031 -0.00038 -0.03196 D16 3.13083 -0.00001 -0.00046 0.00041 -0.00005 3.13078 D17 3.12391 0.00000 0.00017 -0.00031 -0.00014 3.12377 D18 0.00314 0.00000 -0.00022 0.00041 0.00019 0.00332 D19 0.04722 0.00002 0.00002 0.00067 0.00069 0.04790 D20 3.10560 0.00001 -0.00021 0.00024 0.00003 3.10563 D21 -3.11517 0.00001 0.00041 -0.00005 0.00036 -3.11481 D22 -0.05679 0.00001 0.00018 -0.00048 -0.00030 -0.05709 D23 -2.25119 -0.00001 0.00026 -0.00095 -0.00068 -2.25187 D24 -0.14131 0.00000 0.00032 -0.00098 -0.00066 -0.14198 D25 1.95818 -0.00000 0.00021 -0.00080 -0.00059 1.95759 D26 0.91155 -0.00001 -0.00013 -0.00022 -0.00035 0.91119 D27 3.02142 -0.00000 -0.00008 -0.00025 -0.00033 3.02109 D28 -1.16227 -0.00000 -0.00019 -0.00007 -0.00026 -1.16253 D29 -0.02541 -0.00002 -0.00000 -0.00051 -0.00051 -0.02593 D30 3.06901 -0.00005 -0.00018 -0.00163 -0.00181 3.06720 D31 -3.07894 0.00002 0.00025 0.00002 0.00026 -3.07867 D32 0.01548 -0.00001 0.00006 -0.00110 -0.00103 0.01445 D33 2.23075 -0.00006 -0.00086 -0.00194 -0.00280 2.22795 D34 -0.99597 -0.00009 -0.00110 -0.00244 -0.00353 -0.99951 D35 -0.01322 0.00001 0.00004 -0.00002 0.00002 -0.01320 D36 3.11935 -0.00001 0.00002 -0.00046 -0.00045 3.11890 D37 -3.10955 0.00003 0.00021 0.00103 0.00124 -3.10831 D38 0.02302 0.00002 0.00019 0.00058 0.00077 0.02379 D39 -2.72763 0.00001 0.00054 -0.00040 0.00014 -2.72749 D40 -0.62955 0.00000 0.00051 -0.00045 0.00006 -0.62949 D41 1.47442 0.00003 0.00056 -0.00026 0.00030 1.47471 D42 0.36648 -0.00001 0.00036 -0.00151 -0.00115 0.36533 D43 2.46456 -0.00002 0.00032 -0.00156 -0.00123 2.46333 D44 -1.71466 -0.00000 0.00038 -0.00137 -0.00099 -1.71565 D45 3.11320 -0.00003 -0.00029 0.00063 0.00034 3.11354 D46 -0.04533 -0.00013 -0.00126 -0.00151 -0.00278 -0.04811 D47 -3.12501 -0.00010 -0.00093 -0.00264 -0.00357 -3.12857 D48 0.03232 -0.00001 -0.00002 -0.00065 -0.00067 0.03164 D49 0.03232 -0.00001 -0.00002 -0.00065 -0.00067 0.03164 D50 -3.09354 0.00008 0.00088 0.00134 0.00222 -3.09132 D51 3.11320 -0.00003 -0.00029 0.00063 0.00034 3.11354 D52 -0.04533 -0.00013 -0.00126 -0.00151 -0.00278 -0.04811 D53 2.23075 -0.00006 -0.00086 -0.00194 -0.00280 2.22795 D54 -0.99597 -0.00009 -0.00110 -0.00244 -0.00353 -0.99951 D55 3.10560 0.00001 -0.00021 0.00024 0.00003 3.10563 D56 -0.05679 0.00001 0.00018 -0.00048 -0.00030 -0.05709 D57 0.04722 0.00002 0.00002 0.00067 0.00069 0.04790 D58 -3.11517 0.00001 0.00041 -0.00005 0.00036 -3.11481 D59 -3.07894 0.00002 0.00025 0.00002 0.00026 -3.07867 D60 0.01548 -0.00001 0.00006 -0.00110 -0.00103 0.01445 D61 -0.02541 -0.00002 -0.00000 -0.00051 -0.00051 -0.02593 D62 3.06901 -0.00005 -0.00018 -0.00163 -0.00181 3.06720 D63 -0.03158 -0.00001 -0.00007 -0.00031 -0.00038 -0.03196 D64 3.12391 0.00000 0.00017 -0.00031 -0.00014 3.12377 D65 3.13083 -0.00001 -0.00046 0.00041 -0.00005 3.13078 D66 0.00314 0.00000 -0.00022 0.00041 0.00019 0.00332 D67 3.02142 -0.00000 -0.00008 -0.00025 -0.00033 3.02109 D68 -1.16227 -0.00000 -0.00019 -0.00007 -0.00026 -1.16253 D69 0.91155 -0.00001 -0.00013 -0.00022 -0.00035 0.91119 D70 -0.14131 0.00000 0.00032 -0.00098 -0.00066 -0.14198 D71 1.95818 -0.00000 0.00021 -0.00080 -0.00059 1.95759 D72 -2.25119 -0.00001 0.00026 -0.00095 -0.00068 -2.25187 D73 -0.00568 -0.00000 0.00011 -0.00022 -0.00011 -0.00578 D74 3.13337 0.00000 0.00031 -0.00028 0.00003 3.13340 D75 3.12193 -0.00001 -0.00014 -0.00021 -0.00034 3.12158 D76 -0.02221 -0.00000 0.00006 -0.00027 -0.00021 -0.02242 D77 0.02871 -0.00000 -0.00009 0.00038 0.00029 0.02899 D78 -3.10379 0.00001 -0.00007 0.00083 0.00076 -3.10303 D79 -3.11033 -0.00001 -0.00029 0.00044 0.00015 -3.11018 D80 0.04036 0.00001 -0.00027 0.00089 0.00062 0.04098 D81 2.82467 -0.00004 0.00021 -0.00085 -0.00064 2.82403 D82 -1.36864 0.00001 -0.00021 0.00060 0.00039 -1.36824 D83 0.71262 0.00003 -0.00041 0.00129 0.00088 0.71350 D84 -0.31955 -0.00003 0.00042 -0.00092 -0.00050 -0.32006 D85 1.77032 0.00001 -0.00000 0.00054 0.00053 1.77086 D86 -2.43161 0.00004 -0.00020 0.00122 0.00102 -2.43058 D87 -0.01322 0.00001 0.00004 -0.00002 0.00002 -0.01320 D88 -3.10955 0.00003 0.00021 0.00103 0.00124 -3.10831 D89 3.11935 -0.00001 0.00002 -0.00046 -0.00045 3.11890 D90 0.02302 0.00002 0.00019 0.00058 0.00077 0.02379 D91 -0.62955 0.00000 0.00051 -0.00045 0.00006 -0.62949 D92 1.47442 0.00003 0.00056 -0.00026 0.00030 1.47471 D93 -2.72763 0.00001 0.00054 -0.00040 0.00014 -2.72749 D94 2.46456 -0.00002 0.00032 -0.00156 -0.00123 2.46333 D95 -1.71466 -0.00000 0.00038 -0.00137 -0.00099 -1.71565 D96 0.36648 -0.00001 0.00036 -0.00151 -0.00115 0.36533 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.034184 0.001800 NO RMS Displacement 0.008873 0.001200 NO Predicted change in Energy=-2.567114D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004295 0.006702 0.000123 2 6 0 0.002455 0.002624 1.508107 3 6 0 1.199967 -0.001361 2.226256 4 6 0 1.224937 0.004497 3.616204 5 6 0 0.003756 0.054214 4.320768 6 6 0 -1.221225 0.039004 3.625657 7 6 0 -1.187821 0.005666 2.229270 8 1 0 -2.130542 -0.027773 1.692439 9 6 0 -2.560764 -0.004359 4.324883 10 1 0 -3.315980 -0.421979 3.657959 11 1 0 -2.530223 -0.616348 5.228007 12 1 0 -2.904878 0.990095 4.620471 13 7 0 0.079033 0.012924 5.729930 14 6 0 -0.503167 0.893327 6.443371 15 6 0 -0.441016 0.810836 7.902826 16 7 0 -1.035121 1.683206 8.616320 17 6 0 -1.016395 1.603760 10.025734 18 6 0 -0.601099 2.757662 10.723018 19 6 0 -0.607380 2.742433 12.113105 20 6 0 -1.047526 1.633467 12.838538 21 6 0 -1.494637 0.525627 12.124660 22 6 0 -1.484763 0.476412 10.728377 23 6 0 -2.030641 -0.752377 10.037538 24 1 0 -2.592219 -0.498696 9.136777 25 1 0 -1.239106 -1.444942 9.739960 26 1 0 -2.696496 -1.293600 10.710784 27 1 0 -1.875225 -0.333815 12.667377 28 6 0 -1.033837 1.639867 14.346454 29 1 0 -1.684459 0.864049 14.753218 30 1 0 -0.025386 1.459264 14.730943 31 1 0 -1.361398 2.603571 14.743334 32 1 0 -0.271059 3.626776 12.645244 33 6 0 -0.132341 3.976744 9.972124 34 1 0 0.033198 4.810362 10.655375 35 1 0 0.803498 3.786083 9.439221 36 1 0 -0.863709 4.280640 9.219344 37 1 0 0.146528 -0.013165 8.317391 38 1 0 -1.049868 1.744886 6.028625 39 6 0 2.535424 -0.014071 4.359183 40 1 0 2.548072 -0.802911 5.115161 41 1 0 3.366211 -0.175435 3.671500 42 1 0 2.712171 0.927288 4.887137 43 1 0 2.142639 -0.022725 1.688428 44 1 0 -0.961126 -0.307877 -0.399452 45 1 0 0.211940 1.007844 -0.389776 46 1 0 0.772892 -0.659421 -0.398719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507991 0.000000 3 C 2.526928 1.396349 0.000000 4 C 3.816545 2.436912 1.390185 0.000000 5 C 4.320906 2.813134 2.412673 1.410732 0.000000 6 C 3.827198 2.445962 2.796806 2.446424 1.408541 7 C 2.527892 1.391704 2.387800 2.782982 2.407608 8 H 2.724454 2.141162 3.373122 3.867966 3.386748 9 C 5.028241 3.808460 4.306663 3.851473 2.565192 10 H 4.958604 3.976702 4.756098 4.561091 3.418585 11 H 5.843179 4.542602 4.827322 4.133350 2.773767 12 H 5.547790 4.372012 4.854380 4.362950 3.070155 13 N 5.730298 4.222530 3.678645 2.404372 1.411775 14 C 6.523732 5.040420 4.635213 3.430632 2.338061 15 C 7.955982 6.460828 5.964557 4.669123 3.688013 16 N 8.839113 7.377507 6.976124 5.738213 4.710059 17 C 10.203200 8.726491 8.265624 6.975907 5.999037 18 C 11.086693 9.636860 9.113233 7.837163 6.975907 19 C 12.433130 10.970161 10.418479 9.113233 8.265624 20 C 12.983744 11.495250 10.970161 9.636860 8.726491 21 C 12.227857 10.734337 10.272147 8.947708 7.960411 22 C 10.841281 9.351453 8.928724 7.625496 6.591768 23 C 10.269707 8.800835 8.486282 7.239142 6.121342 24 H 9.511875 8.073429 7.898311 6.730572 5.498976 25 H 9.925611 8.449871 8.030489 6.758163 5.758457 26 H 11.122199 9.677488 9.425472 8.209491 7.066843 27 H 12.810460 11.321139 10.889644 9.573359 8.564288 28 C 14.476262 12.983744 12.433130 11.086693 10.203200 29 H 14.874164 13.379861 12.883851 11.542811 10.599147 30 H 14.802293 13.302855 12.649194 11.279055 10.504607 31 H 15.032336 13.557147 13.039306 11.715687 10.816319 32 H 13.155981 11.715165 11.130256 9.842889 9.062870 33 C 10.734092 9.351544 8.809021 7.616999 6.880596 34 H 11.688044 10.333818 9.775688 8.606190 7.921430 35 H 10.198972 8.823764 8.156518 6.955971 6.384748 36 H 10.198726 8.860860 8.455624 7.351396 6.527727 37 H 8.318508 6.810826 6.181569 4.823322 3.999740 38 H 6.362027 4.957614 4.750700 3.744792 2.623980 39 C 5.040680 3.813771 2.516542 1.506565 2.532880 40 H 5.769739 4.487749 3.287193 2.156261 2.799869 41 H 4.981432 4.003352 2.609913 2.149532 3.432257 42 H 5.662418 4.428928 3.198349 2.163025 2.901473 43 H 2.724657 2.147917 1.085516 2.135237 3.392632 44 H 1.091173 2.159556 3.414472 4.582789 4.831416 45 H 1.094268 2.157849 2.972930 4.252146 4.810610 46 H 1.092490 2.160524 2.739695 4.094476 4.834707 6 7 8 9 10 6 C 0.000000 7 C 1.397185 0.000000 8 H 2.137440 1.085370 0.000000 9 C 1.511676 2.505328 2.667471 0.000000 10 H 2.145122 2.598672 2.328933 1.090662 0.000000 11 H 2.170365 3.343855 3.606440 1.091373 1.766421 12 H 2.174608 3.104067 3.195156 1.093036 1.757665 13 N 2.473725 3.722848 4.602740 2.990482 4.001039 14 C 3.030674 4.360659 5.105696 3.086671 4.171387 15 C 4.415725 5.778863 6.490506 4.237871 5.272964 16 N 5.257828 6.605443 7.215783 4.857149 5.849741 17 C 6.591768 7.960411 8.564288 6.121342 7.066843 18 C 7.625496 8.947708 9.573359 7.239142 8.209491 19 C 8.928724 10.272147 10.889644 8.486282 9.425472 20 C 9.351453 10.734337 11.321139 8.800835 9.677488 21 C 8.517312 9.913791 10.466225 7.890123 8.712076 22 C 7.121054 8.517312 9.073005 6.511041 7.358755 23 C 6.511041 7.890123 8.377095 5.785758 6.516156 24 H 5.704488 7.066850 7.473492 4.837322 5.526949 25 H 6.291830 7.649665 8.219832 5.757180 6.507734 26 H 7.358755 8.712076 9.124317 6.516156 7.133430 27 H 9.073005 10.466225 10.982173 8.377095 9.124317 28 C 10.841281 12.227857 12.810460 10.269707 11.122199 29 H 11.167717 12.563151 13.098790 10.501058 11.288069 30 H 11.259420 12.639464 13.290807 10.810015 11.703763 31 H 11.410494 12.782059 13.335719 10.806660 11.655894 32 H 9.753351 11.065505 11.695184 9.362494 10.316746 33 C 7.547789 8.765575 9.411810 7.323781 8.327846 34 H 8.588152 9.776259 10.412663 8.365722 9.357255 35 H 7.206777 8.380949 9.119580 7.200151 8.252326 36 H 7.029127 8.200097 8.764793 6.722869 7.684873 37 H 4.887313 6.232661 7.005373 4.823860 5.819484 38 H 2.951889 4.180791 4.807566 2.871481 3.930728 39 C 3.827961 4.289461 5.374287 5.096313 5.907371 40 H 4.139449 4.789474 5.848529 5.230912 6.054391 41 H 4.592674 4.780380 5.844038 5.965334 6.686751 42 H 4.225161 4.808699 5.879635 5.384045 6.298413 43 H 3.882299 3.374208 4.273186 5.391960 5.816784 44 H 4.048393 2.657043 2.412882 4.997030 4.692647 45 H 4.372221 3.134181 3.300809 5.562414 5.556507 46 H 4.545316 3.345603 3.633435 5.818486 5.764710 11 12 13 14 15 11 H 0.000000 12 H 1.757876 0.000000 13 N 2.730591 3.330089 0.000000 14 C 2.804494 3.016711 1.273995 0.000000 15 C 3.681888 4.108115 2.372465 1.463105 0.000000 16 N 4.359352 4.465782 3.516025 2.372465 1.273995 17 C 5.498976 5.758457 4.710059 3.688013 2.338061 18 C 6.730572 6.758163 5.738213 4.669123 3.430632 19 C 7.898311 8.030489 6.976124 5.964557 4.635213 20 C 8.073429 8.449871 7.377507 6.460828 5.040420 21 C 7.066850 7.649665 6.605443 5.778863 4.360659 22 C 5.704488 6.291830 5.257828 4.415725 3.030674 23 C 4.837322 5.757180 4.857149 4.237871 3.086671 24 H 3.911032 4.765635 4.359352 3.681888 2.804494 25 H 4.765635 5.908754 4.465782 4.108115 3.016711 26 H 5.526949 6.507734 5.849741 5.272964 4.171387 27 H 7.473492 8.219832 7.215783 6.490506 5.105696 28 C 9.511875 9.925611 8.839113 7.955982 6.523732 29 H 9.676598 10.206756 9.233312 8.393441 6.962532 30 H 10.044311 10.522987 9.117074 8.320601 6.871418 31 H 10.113134 10.366194 9.488295 8.517680 7.131167 32 H 8.838740 8.847942 7.810509 6.781507 5.518054 33 C 7.025168 6.726607 5.809713 4.700752 3.794766 34 H 8.091763 7.723134 6.875865 5.776835 4.878279 35 H 6.944741 6.692531 5.340451 4.364691 3.572313 36 H 6.533647 6.011963 5.592689 4.394304 3.735161 37 H 4.131963 4.897431 2.588472 2.180775 1.093640 38 H 2.899632 2.448198 2.088858 1.093640 2.180775 39 C 5.174782 5.538368 2.813101 3.794766 4.700752 40 H 5.082974 5.761446 2.672019 3.735161 4.394304 41 H 6.114331 6.448687 3.883060 4.878279 5.776835 42 H 5.475555 5.623727 2.912006 3.572313 4.364691 43 H 5.892083 5.924534 4.538004 5.518054 6.781507 44 H 5.850257 5.537376 6.225285 6.962532 8.393441 45 H 6.458865 5.900630 6.201478 6.871418 8.320601 46 H 6.524757 6.437325 6.204339 7.131167 8.517680 16 17 18 19 20 16 N 0.000000 17 C 1.411775 0.000000 18 C 2.404372 1.410732 0.000000 19 C 3.678645 2.412673 1.390185 0.000000 20 C 4.222530 2.813134 2.436912 1.396349 0.000000 21 C 3.722848 2.407608 2.782982 2.387800 1.391704 22 C 2.473725 1.408541 2.446424 2.796806 2.445962 23 C 2.990482 2.565192 3.851473 4.306663 3.808460 24 H 2.730591 2.773767 4.133350 4.827322 4.542602 25 H 3.330089 3.070155 4.362950 4.854380 4.372012 26 H 4.001039 3.418585 4.561091 4.756098 3.976702 27 H 4.602740 3.386748 3.867966 3.373122 2.141162 28 C 5.730298 4.320906 3.816545 2.526928 1.507991 29 H 6.225285 4.831416 4.582789 3.414472 2.159556 30 H 6.201478 4.810610 4.252146 2.972930 2.157849 31 H 6.204339 4.834707 4.094476 2.739695 2.160524 32 H 4.538004 3.392632 2.135237 1.085516 2.147917 33 C 2.813101 2.532880 1.506565 2.516542 3.813771 34 H 3.883060 3.432257 2.149532 2.609913 4.003352 35 H 2.912006 2.901473 2.163025 3.198349 4.428928 36 H 2.672019 2.799869 2.156261 3.287193 4.487749 37 H 2.088858 2.623980 3.744792 4.750700 4.957614 38 H 2.588472 3.999740 4.823322 6.181569 6.810826 39 C 5.809713 6.880596 7.616999 8.809021 9.351544 40 H 5.592689 6.527727 7.351396 8.455624 8.860860 41 H 6.875865 7.921430 8.606190 9.775688 10.333818 42 H 5.340451 6.384748 6.955971 8.156518 8.823764 43 H 7.810509 9.062870 9.842889 11.130256 11.715165 44 H 9.233312 10.599147 11.542811 12.883851 13.379861 45 H 9.117074 10.504607 11.279055 12.649194 13.302855 46 H 9.488295 10.816319 11.715687 13.039306 13.557147 21 22 23 24 25 21 C 0.000000 22 C 1.397185 0.000000 23 C 2.505328 1.511676 0.000000 24 H 3.343855 2.170365 1.091373 0.000000 25 H 3.104067 2.174608 1.093036 1.757876 0.000000 26 H 2.598672 2.145122 1.090662 1.766421 1.757665 27 H 1.085370 2.137440 2.667471 3.606440 3.195156 28 C 2.527892 3.827198 5.028241 5.843179 5.547790 29 H 2.657043 4.048393 4.997030 5.850257 5.537376 30 H 3.134181 4.372221 5.562414 6.458865 5.900630 31 H 3.345603 4.545316 5.818486 6.524757 6.437325 32 H 3.374208 3.882299 5.391960 5.892083 5.924534 33 C 4.289461 3.827961 5.096313 5.174782 5.538368 34 H 4.780380 4.592674 5.965334 6.114331 6.448687 35 H 4.808699 4.225161 5.384045 5.475555 5.623727 36 H 4.789474 4.139449 5.230912 5.082974 5.761446 37 H 4.180791 2.951889 2.871481 2.899632 2.448198 38 H 6.232661 4.887313 4.823860 4.131963 4.897431 39 C 8.765575 7.547789 7.323781 7.025168 6.726607 40 H 8.200097 7.029127 6.722869 6.533647 6.011963 41 H 9.776259 8.588152 8.365722 8.091763 7.723134 42 H 8.380949 7.206777 7.200151 6.944741 6.692531 43 H 11.065505 9.753351 9.362494 8.838740 8.847942 44 H 12.563151 11.167717 10.501058 9.676598 10.206756 45 H 12.639464 11.259420 10.810015 10.044311 10.522987 46 H 12.782059 11.410494 10.806660 10.113134 10.366194 26 27 28 29 30 26 H 0.000000 27 H 2.328933 0.000000 28 C 4.958604 2.724454 0.000000 29 H 4.692647 2.412882 1.091173 0.000000 30 H 5.556507 3.300809 1.094268 1.762754 0.000000 31 H 5.764710 3.633435 1.092490 1.769294 1.759125 32 H 5.816784 4.273186 2.724657 3.751522 3.018046 33 C 5.907371 5.374287 5.040680 5.912428 5.384747 34 H 6.686751 5.844038 4.981432 5.942731 5.276698 35 H 6.298413 5.879635 5.662418 6.554905 5.839816 36 H 6.054391 5.848529 5.769739 6.555188 6.248254 37 H 3.930728 4.807566 6.362027 6.748473 6.582648 38 H 5.819484 7.005373 8.318508 8.791877 8.767068 39 C 8.327846 9.411810 10.734092 11.252310 10.784334 40 H 7.684873 8.764793 10.198726 10.657637 10.208007 41 H 9.357255 10.412663 11.688044 12.222694 11.682741 42 H 8.252326 9.119580 10.198972 10.801570 10.231214 43 H 10.316746 11.695184 13.155981 13.642646 13.304278 44 H 11.288069 13.098790 14.874164 15.215125 15.261955 45 H 11.703763 13.290807 14.802293 15.261955 15.129317 46 H 11.655894 13.335719 15.032336 15.425327 15.298128 31 32 33 34 35 31 H 0.000000 32 H 2.576387 0.000000 33 C 5.114746 2.699498 0.000000 34 H 4.850384 2.335171 1.090483 0.000000 35 H 5.849677 3.385060 1.093678 1.766788 0.000000 36 H 5.794369 3.537734 1.092671 1.774044 1.752858 37 H 7.100274 5.670437 4.328428 5.361476 4.015520 38 H 8.762451 6.922983 4.623228 5.654820 4.385615 39 C 11.395958 9.475806 7.385708 8.317350 6.576285 40 H 10.935712 9.179966 7.322555 8.278128 6.542164 41 H 12.355511 10.402625 8.317350 9.205523 7.451693 42 H 10.795763 8.739286 6.576285 7.451693 5.704140 43 H 13.769759 11.798161 9.475806 10.402625 8.739286 44 H 15.425327 13.642646 11.252310 12.222694 10.801570 45 H 15.298128 13.304278 10.784334 11.682741 10.231214 46 H 15.635986 13.769759 11.395958 12.355511 10.795763 36 37 38 39 40 36 H 0.000000 37 H 4.502317 0.000000 38 H 4.079877 3.124189 0.000000 39 C 7.322555 4.623228 4.328428 0.000000 40 H 7.370690 4.079877 4.502317 1.092671 0.000000 41 H 8.278128 5.654820 5.361476 1.090483 1.774044 42 H 6.542164 4.385615 4.015520 1.093678 1.752858 43 H 9.179966 6.922983 5.670437 2.699498 3.537734 44 H 10.657637 8.791877 6.748473 5.912428 6.555188 45 H 10.208007 8.767068 6.582648 5.384747 6.248254 46 H 10.935712 8.762451 7.100274 5.114746 5.794369 41 42 43 44 45 41 H 0.000000 42 H 1.766788 0.000000 43 H 2.335171 3.385060 0.000000 44 H 5.942731 6.554905 3.751522 0.000000 45 H 5.276698 5.839816 3.018046 1.762754 0.000000 46 H 4.850384 5.849677 2.576387 1.769294 1.759125 46 46 H 0.000000 Stoichiometry C20H24N2 Framework group C2[X(C20H24N2)] Deg. of freedom 67 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014031 7.238118 -0.003619 2 6 0 -0.214973 5.743603 0.005748 3 6 0 -0.977273 5.116748 -0.982048 4 6 0 -1.169383 3.740030 -1.000898 5 6 0 -0.543765 2.949819 -0.013814 6 6 0 0.214973 3.554031 1.007572 7 6 0 0.352969 4.944312 0.993380 8 1 0 0.919274 5.413591 1.791568 9 6 0 0.830503 2.771103 2.144810 10 1 0 0.994316 3.425316 3.001966 11 1 0 0.191885 1.946079 2.465119 12 1 0 1.799407 2.343177 1.874937 13 7 0 -0.805048 1.562851 -0.047924 14 6 0 0.147235 0.716583 -0.055105 15 6 0 -0.147235 -0.716583 -0.055105 16 7 0 0.805048 -1.562851 -0.047924 17 6 0 0.543765 -2.949819 -0.013814 18 6 0 1.169383 -3.740030 -1.000898 19 6 0 0.977273 -5.116748 -0.982048 20 6 0 0.214973 -5.743603 0.005748 21 6 0 -0.352969 -4.944312 0.993380 22 6 0 -0.214973 -3.554031 1.007572 23 6 0 -0.830503 -2.771103 2.144810 24 1 0 -0.191885 -1.946079 2.465119 25 1 0 -1.799407 -2.343177 1.874937 26 1 0 -0.994316 -3.425316 3.001966 27 1 0 -0.919274 -5.413591 1.791568 28 6 0 0.014031 -7.238118 -0.003619 29 1 0 -0.315847 -7.601003 0.971139 30 1 0 -0.744507 -7.527933 -0.737138 31 1 0 0.935149 -7.761862 -0.269641 32 1 0 1.447028 -5.718851 -1.753505 33 6 0 2.009616 -3.098163 -2.074096 34 1 0 2.512559 -3.856483 -2.675055 35 1 0 1.403932 -2.482595 -2.745180 36 1 0 2.764201 -2.437408 -1.640581 37 1 0 -1.204717 -0.994382 -0.079741 38 1 0 1.204717 0.994382 -0.079741 39 6 0 -2.009616 3.098163 -2.074096 40 1 0 -2.764201 2.437408 -1.640581 41 1 0 -2.512559 3.856483 -2.675055 42 1 0 -1.403932 2.482595 -2.745180 43 1 0 -1.447028 5.718851 -1.753505 44 1 0 0.315847 7.601003 0.971139 45 1 0 0.744507 7.527933 -0.737138 46 1 0 -0.935149 7.761862 -0.269641 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8155031 0.0929707 0.0900700 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 391 symmetry adapted cartesian basis functions of A symmetry. There are 391 symmetry adapted cartesian basis functions of B symmetry. There are 369 symmetry adapted basis functions of A symmetry. There are 369 symmetry adapted basis functions of B symmetry. 738 basis functions, 1116 primitive gaussians, 782 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1617.2887031938 Hartrees. NAtoms= 46 NActive= 46 NUniq= 23 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 738 RedAO= T EigKep= 1.33D-06 NBF= 369 369 NBsUse= 734 1.00D-06 EigRej= 7.29D-07 NBFU= 367 367 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262326/Gau-34787.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000185 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) Virtual (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32432832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2044 1750. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2570 2171. Error on total polarization charges = 0.02259 SCF Done: E(RB3LYP) = -886.345187928 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0045 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005711 -0.000319093 -0.000018515 2 6 0.000033530 0.000011355 -0.000001835 3 6 0.000001710 0.000012958 -0.000045739 4 6 0.000005502 0.000066467 0.000001808 5 6 0.000011542 -0.000018057 -0.000016077 6 6 0.000016960 -0.000047740 0.000015441 7 6 0.000011902 0.000000419 0.000026347 8 1 0.000002650 0.000008559 -0.000001689 9 6 0.000026270 0.000035084 0.000035359 10 1 0.000006700 0.000003072 0.000006015 11 1 0.000015786 -0.000004090 0.000014904 12 1 0.000006407 0.000011007 0.000020879 13 7 -0.000118990 0.000019974 0.000035253 14 6 -0.000016278 0.000066921 -0.000090539 15 6 0.000056516 -0.000039772 0.000090360 16 7 -0.000026232 -0.000117960 -0.000034607 17 6 -0.000012326 0.000017528 0.000016080 18 6 0.000063682 -0.000019786 -0.000002116 19 6 0.000012935 -0.000003076 0.000045674 20 6 0.000023091 0.000026849 0.000001583 21 6 0.000004682 0.000010772 -0.000026421 22 6 -0.000038015 0.000033534 -0.000015347 23 6 0.000042150 0.000011081 -0.000035663 24 1 0.000002025 0.000016108 -0.000014983 25 1 0.000012477 0.000001735 -0.000020963 26 1 0.000005319 0.000005038 -0.000006069 27 1 0.000008939 -0.000000739 0.000001638 28 6 -0.000297915 0.000114227 0.000019866 29 1 0.000041944 0.000054648 -0.000023414 30 1 0.000199725 -0.000032845 0.000062675 31 1 0.000036994 -0.000127811 -0.000038242 32 1 -0.000010995 -0.000015720 -0.000014562 33 6 -0.000031132 0.000014133 0.000002139 34 1 -0.000004729 -0.000007428 -0.000000907 35 1 0.000000287 -0.000008982 0.000007273 36 1 0.000003648 0.000011603 -0.000008978 37 1 -0.000068503 0.000020518 0.000004285 38 1 -0.000006641 -0.000071220 -0.000003951 39 6 0.000001440 -0.000034168 -0.000002007 40 1 0.000012179 -0.000000924 0.000008908 41 1 -0.000008652 -0.000001601 0.000000966 42 1 -0.000008266 0.000003598 -0.000007237 43 1 -0.000018603 -0.000004251 0.000014694 44 1 0.000066517 0.000018534 0.000022932 45 1 0.000043917 0.000197238 -0.000063759 46 1 -0.000104437 0.000082305 0.000038542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319093 RMS 0.000057025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211613 RMS 0.000048909 Search for a local minimum. Step number 3 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.12D-07 DEPred=-2.57D-06 R= 3.16D-01 Trust test= 3.16D-01 RLast= 1.11D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00598 0.00612 0.00658 0.00660 0.00677 Eigenvalues --- 0.00681 0.01247 0.01448 0.01455 0.01520 Eigenvalues --- 0.01532 0.01535 0.01553 0.01554 0.01717 Eigenvalues --- 0.01917 0.01919 0.02002 0.02007 0.02025 Eigenvalues --- 0.02118 0.02121 0.02155 0.02157 0.02171 Eigenvalues --- 0.02171 0.02185 0.02198 0.02459 0.03360 Eigenvalues --- 0.03856 0.06036 0.06950 0.06988 0.07077 Eigenvalues --- 0.07148 0.07157 0.07171 0.07172 0.07173 Eigenvalues --- 0.07173 0.07187 0.07192 0.15961 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16050 0.16136 0.21989 0.22000 0.23431 Eigenvalues --- 0.23432 0.23475 0.23478 0.24568 0.24900 Eigenvalues --- 0.24936 0.24969 0.24975 0.24980 0.24995 Eigenvalues --- 0.24998 0.25000 0.25000 0.25094 0.30806 Eigenvalues --- 0.31185 0.31221 0.31551 0.31686 0.31712 Eigenvalues --- 0.31751 0.33946 0.34073 0.34391 0.34393 Eigenvalues --- 0.34456 0.34463 0.34476 0.34504 0.34510 Eigenvalues --- 0.34528 0.34655 0.34679 0.34690 0.34737 Eigenvalues --- 0.34738 0.34752 0.34759 0.34759 0.34771 Eigenvalues --- 0.35140 0.35351 0.35352 0.35356 0.35416 Eigenvalues --- 0.36745 0.41333 0.41556 0.41887 0.42922 Eigenvalues --- 0.43708 0.44065 0.44728 0.45418 0.45595 Eigenvalues --- 0.46467 0.46508 0.46904 0.47023 0.47897 Eigenvalues --- 0.74995 0.75491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.73901783D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69392 0.33262 -0.02654 Iteration 1 RMS(Cart)= 0.00363051 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 6.73D-11 for atom 44. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84969 0.00002 -0.00001 0.00005 0.00004 2.84973 R2 2.06202 -0.00007 -0.00007 -0.00013 -0.00020 2.06182 R3 2.06787 0.00021 0.00024 0.00035 0.00059 2.06846 R4 2.06451 -0.00014 -0.00015 -0.00023 -0.00038 2.06413 R5 2.63872 -0.00000 0.00005 -0.00004 0.00001 2.63873 R6 2.62994 0.00004 -0.00003 0.00006 0.00003 2.62997 R7 2.62707 0.00003 -0.00002 0.00005 0.00003 2.62710 R8 2.05133 -0.00002 -0.00001 -0.00005 -0.00006 2.05127 R9 2.66590 0.00001 0.00003 -0.00001 0.00002 2.66592 R10 2.84700 -0.00000 -0.00001 -0.00001 -0.00002 2.84697 R11 2.66176 -0.00015 -0.00014 -0.00004 -0.00018 2.66158 R12 2.66787 -0.00006 -0.00003 -0.00002 -0.00004 2.66783 R13 2.64030 -0.00000 0.00003 -0.00002 0.00001 2.64030 R14 2.85665 -0.00001 -0.00002 -0.00000 -0.00002 2.85663 R15 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R16 2.06105 -0.00001 0.00000 -0.00002 -0.00002 2.06104 R17 2.06240 0.00002 -0.00000 0.00003 0.00002 2.06242 R18 2.06554 0.00001 0.00002 -0.00000 0.00002 2.06555 R19 2.40750 -0.00008 -0.00004 -0.00002 -0.00006 2.40745 R20 2.76487 0.00001 0.00009 -0.00005 0.00003 2.76490 R21 2.06668 -0.00005 -0.00004 -0.00013 -0.00017 2.06651 R22 2.40750 -0.00008 -0.00004 -0.00002 -0.00006 2.40745 R23 2.06668 -0.00005 -0.00004 -0.00013 -0.00017 2.06651 R24 2.66787 -0.00006 -0.00003 -0.00002 -0.00004 2.66783 R25 2.66590 0.00001 0.00003 -0.00001 0.00002 2.66592 R26 2.66176 -0.00015 -0.00014 -0.00004 -0.00018 2.66158 R27 2.62707 0.00003 -0.00002 0.00005 0.00003 2.62710 R28 2.84700 -0.00000 -0.00001 -0.00001 -0.00002 2.84697 R29 2.63872 -0.00000 0.00005 -0.00004 0.00001 2.63873 R30 2.05133 -0.00002 -0.00001 -0.00005 -0.00006 2.05127 R31 2.62994 0.00004 -0.00003 0.00006 0.00003 2.62997 R32 2.84969 0.00002 -0.00001 0.00005 0.00004 2.84973 R33 2.64030 -0.00000 0.00003 -0.00002 0.00001 2.64030 R34 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R35 2.85665 -0.00001 -0.00002 -0.00000 -0.00002 2.85663 R36 2.06240 0.00002 -0.00000 0.00003 0.00002 2.06242 R37 2.06554 0.00001 0.00002 -0.00000 0.00002 2.06555 R38 2.06105 -0.00001 0.00000 -0.00002 -0.00002 2.06104 R39 2.06202 -0.00007 -0.00007 -0.00013 -0.00020 2.06182 R40 2.06787 0.00021 0.00024 0.00035 0.00059 2.06846 R41 2.06451 -0.00014 -0.00015 -0.00023 -0.00038 2.06413 R42 2.06071 -0.00001 0.00000 -0.00002 -0.00001 2.06070 R43 2.06675 -0.00000 0.00001 -0.00001 -0.00000 2.06675 R44 2.06485 0.00001 -0.00000 0.00002 0.00001 2.06486 R45 2.06485 0.00001 -0.00000 0.00002 0.00001 2.06486 R46 2.06071 -0.00001 0.00000 -0.00002 -0.00001 2.06070 R47 2.06675 -0.00000 0.00001 -0.00001 -0.00000 2.06675 A1 1.94371 0.00001 0.00005 0.00000 0.00005 1.94376 A2 1.93801 -0.00002 -0.00013 -0.00005 -0.00018 1.93783 A3 1.94366 0.00002 0.00009 0.00006 0.00014 1.94380 A4 1.87672 0.00001 -0.00017 0.00011 -0.00006 1.87665 A5 1.88913 -0.00001 0.00024 -0.00016 0.00008 1.88920 A6 1.86948 0.00000 -0.00008 0.00005 -0.00003 1.86944 A7 2.10978 0.00001 -0.00003 0.00003 -0.00000 2.10978 A8 2.11674 0.00000 0.00002 -0.00001 0.00001 2.11675 A9 2.05667 -0.00001 0.00001 -0.00003 -0.00001 2.05665 A10 2.12894 -0.00001 0.00000 0.00000 0.00001 2.12894 A11 2.08287 0.00001 -0.00000 0.00001 0.00001 2.08288 A12 2.07129 -0.00000 -0.00000 -0.00002 -0.00002 2.07127 A13 2.07595 -0.00003 -0.00005 0.00000 -0.00005 2.07591 A14 2.10441 0.00001 0.00005 -0.00002 0.00003 2.10444 A15 2.10262 0.00002 0.00000 0.00003 0.00003 2.10266 A16 2.10131 0.00004 0.00007 -0.00000 0.00007 2.10138 A17 2.03904 0.00017 0.00022 0.00013 0.00035 2.03939 A18 2.13962 -0.00021 -0.00027 -0.00013 -0.00039 2.13923 A19 2.06313 0.00002 0.00001 0.00002 0.00002 2.06315 A20 2.14443 -0.00016 -0.00015 -0.00016 -0.00031 2.14413 A21 2.07463 0.00015 0.00016 0.00015 0.00030 2.07494 A22 2.13932 -0.00001 -0.00003 0.00001 -0.00002 2.13931 A23 2.07887 0.00000 0.00002 -0.00003 -0.00001 2.07886 A24 2.06496 0.00001 0.00000 0.00002 0.00002 2.06498 A25 1.91955 0.00001 0.00005 0.00000 0.00005 1.91960 A26 1.95417 -0.00002 -0.00003 -0.00007 -0.00010 1.95407 A27 1.95839 -0.00000 -0.00005 0.00006 0.00001 1.95840 A28 1.88670 0.00001 0.00001 0.00002 0.00003 1.88673 A29 1.87102 0.00001 0.00004 0.00002 0.00006 1.87108 A30 1.87047 -0.00000 -0.00001 -0.00003 -0.00004 1.87042 A31 2.11109 -0.00012 -0.00018 0.00002 -0.00016 2.11093 A32 2.09466 -0.00002 -0.00003 -0.00009 -0.00011 2.09455 A33 2.15815 -0.00001 -0.00004 0.00001 -0.00003 2.15812 A34 2.03021 0.00004 0.00008 0.00007 0.00015 2.03036 A35 2.09466 -0.00002 -0.00003 -0.00009 -0.00011 2.09455 A36 2.03021 0.00004 0.00008 0.00007 0.00015 2.03036 A37 2.15815 -0.00001 -0.00004 0.00001 -0.00003 2.15812 A38 2.11109 -0.00012 -0.00018 0.00002 -0.00016 2.11093 A39 2.03904 0.00017 0.00022 0.00013 0.00035 2.03939 A40 2.13962 -0.00021 -0.00027 -0.00013 -0.00039 2.13923 A41 2.10131 0.00004 0.00007 -0.00000 0.00007 2.10138 A42 2.07595 -0.00003 -0.00005 0.00000 -0.00005 2.07591 A43 2.10262 0.00002 0.00000 0.00003 0.00003 2.10266 A44 2.10441 0.00001 0.00005 -0.00002 0.00003 2.10444 A45 2.12894 -0.00001 0.00000 0.00000 0.00001 2.12894 A46 2.07129 -0.00000 -0.00000 -0.00002 -0.00002 2.07127 A47 2.08287 0.00001 -0.00000 0.00001 0.00001 2.08288 A48 2.05667 -0.00001 0.00001 -0.00003 -0.00001 2.05665 A49 2.10978 0.00001 -0.00003 0.00003 -0.00000 2.10978 A50 2.11674 0.00000 0.00002 -0.00001 0.00001 2.11675 A51 2.13932 -0.00001 -0.00003 0.00001 -0.00002 2.13931 A52 2.07887 0.00000 0.00002 -0.00003 -0.00001 2.07886 A53 2.06496 0.00001 0.00000 0.00002 0.00002 2.06498 A54 2.06313 0.00002 0.00001 0.00002 0.00002 2.06315 A55 2.14443 -0.00016 -0.00015 -0.00016 -0.00031 2.14413 A56 2.07463 0.00015 0.00016 0.00015 0.00030 2.07494 A57 1.95417 -0.00002 -0.00003 -0.00007 -0.00010 1.95407 A58 1.95839 -0.00000 -0.00005 0.00006 0.00001 1.95840 A59 1.91955 0.00001 0.00005 0.00000 0.00005 1.91960 A60 1.87047 -0.00000 -0.00001 -0.00003 -0.00004 1.87042 A61 1.88670 0.00001 0.00001 0.00002 0.00003 1.88673 A62 1.87102 0.00001 0.00004 0.00002 0.00006 1.87108 A63 1.94371 0.00001 0.00005 0.00000 0.00005 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-2.72749 -0.00001 -0.00010 -0.00026 -0.00037 -2.72785 D40 -0.62949 -0.00001 -0.00008 -0.00028 -0.00036 -0.62985 D41 1.47471 -0.00002 -0.00015 -0.00033 -0.00048 1.47423 D42 0.36533 0.00001 0.00031 -0.00016 0.00015 0.36549 D43 2.46333 0.00001 0.00034 -0.00018 0.00016 2.46349 D44 -1.71565 -0.00001 0.00026 -0.00022 0.00004 -1.71561 D45 3.11354 0.00000 -0.00007 -0.00018 -0.00025 3.11329 D46 -0.04811 0.00004 0.00099 -0.00068 0.00032 -0.04779 D47 -3.12857 0.00004 0.00120 -0.00070 0.00049 -3.12808 D48 0.03164 -0.00000 0.00021 -0.00024 -0.00003 0.03161 D49 0.03164 -0.00000 0.00021 -0.00024 -0.00003 0.03161 D50 -3.09132 -0.00004 -0.00078 0.00022 -0.00056 -3.09188 D51 3.11354 0.00000 -0.00007 -0.00018 -0.00025 3.11329 D52 -0.04811 0.00004 0.00099 -0.00068 0.00032 -0.04779 D53 2.22795 0.00005 0.00095 0.00056 0.00152 2.22947 D54 -0.99951 0.00007 0.00121 0.00057 0.00178 -0.99773 D55 3.10563 -0.00001 0.00002 -0.00011 -0.00009 3.10553 D56 -0.05709 0.00001 0.00007 0.00042 0.00050 -0.05660 D57 0.04790 -0.00001 -0.00021 -0.00011 -0.00032 0.04758 D58 -3.11481 0.00000 -0.00016 0.00042 0.00027 -3.11455 D59 -3.07867 -0.00001 -0.00011 0.00003 -0.00007 -3.07875 D60 0.01445 0.00001 0.00031 0.00014 0.00045 0.01490 D61 -0.02593 0.00001 0.00016 0.00005 0.00021 -0.02572 D62 3.06720 0.00003 0.00057 0.00015 0.00073 3.06793 D63 -0.03196 0.00000 0.00012 0.00002 0.00014 -0.03182 D64 3.12377 0.00001 0.00002 0.00033 0.00035 3.12413 D65 3.13078 -0.00001 0.00007 -0.00052 -0.00045 3.13034 D66 0.00332 -0.00000 -0.00003 -0.00020 -0.00023 0.00309 D67 3.02109 -0.00000 0.00011 -0.00050 -0.00039 3.02069 D68 -1.16253 -0.00001 0.00010 -0.00060 -0.00050 -1.16303 D69 0.91119 -0.00001 0.00012 -0.00058 -0.00045 0.91074 D70 -0.14198 0.00001 0.00017 0.00004 0.00020 -0.14178 D71 1.95759 0.00000 0.00016 -0.00006 0.00010 1.95768 D72 -2.25187 0.00000 0.00018 -0.00004 0.00014 -2.25173 D73 -0.00578 0.00001 0.00002 0.00013 0.00015 -0.00563 D74 3.13340 0.00001 -0.00004 0.00022 0.00018 3.13357 D75 3.12158 -0.00000 0.00012 -0.00019 -0.00006 3.12152 D76 -0.02242 -0.00000 0.00006 -0.00010 -0.00004 -0.02246 D77 0.02899 -0.00001 -0.00008 -0.00019 -0.00027 0.02872 D78 -3.10303 -0.00001 -0.00023 -0.00012 -0.00034 -3.10337 D79 -3.11018 -0.00000 -0.00001 -0.00028 -0.00030 -3.11047 D80 0.04098 -0.00001 -0.00016 -0.00020 -0.00037 0.04062 D81 2.82403 0.00000 0.00017 0.00010 0.00027 2.82430 D82 -1.36824 0.00000 -0.00010 0.00020 0.00011 -1.36813 D83 0.71350 0.00000 -0.00022 0.00027 0.00004 0.71355 D84 -0.32006 0.00000 0.00011 0.00019 0.00030 -0.31976 D85 1.77086 0.00000 -0.00016 0.00030 0.00013 1.77099 D86 -2.43058 0.00000 -0.00029 0.00036 0.00007 -2.43051 D87 -0.01320 -0.00000 -0.00001 0.00011 0.00009 -0.01310 D88 -3.10831 -0.00002 -0.00040 0.00001 -0.00039 -3.10870 D89 3.11890 0.00000 0.00014 0.00003 0.00016 3.11906 D90 0.02379 -0.00001 -0.00026 -0.00006 -0.00032 0.02347 D91 -0.62949 -0.00001 -0.00008 -0.00028 -0.00036 -0.62985 D92 1.47471 -0.00002 -0.00015 -0.00033 -0.00048 1.47423 D93 -2.72749 -0.00001 -0.00010 -0.00026 -0.00037 -2.72785 D94 2.46333 0.00001 0.00034 -0.00018 0.00016 2.46349 D95 -1.71565 -0.00001 0.00026 -0.00022 0.00004 -1.71561 D96 0.36533 0.00001 0.00031 -0.00016 0.00015 0.36549 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.013525 0.001800 NO RMS Displacement 0.003630 0.001200 NO Predicted change in Energy=-8.694050D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002671 0.005129 0.000449 2 6 0 0.001667 0.001826 1.508459 3 6 0 1.199577 -0.003946 2.225942 4 6 0 1.225345 0.002371 3.615891 5 6 0 0.004600 0.054257 4.321073 6 6 0 -1.220720 0.041111 3.626711 7 6 0 -1.188202 0.007348 2.230309 8 1 0 -2.131291 -0.024347 1.694019 9 6 0 -2.559728 0.001045 4.327126 10 1 0 -3.316500 -0.415127 3.661078 11 1 0 -2.529661 -0.610673 5.230464 12 1 0 -2.901298 0.996383 4.622727 13 7 0 0.080047 0.013270 5.730212 14 6 0 -0.502021 0.893962 6.443350 15 6 0 -0.439998 0.811662 7.902838 16 7 0 -1.034423 1.684016 8.616030 17 6 0 -1.016041 1.604525 10.025423 18 6 0 -0.602916 2.758837 10.723337 19 6 0 -0.609921 2.743040 12.113432 20 6 0 -1.048564 1.633033 12.838195 21 6 0 -1.493226 0.524639 12.123616 22 6 0 -1.482626 0.476088 10.727312 23 6 0 -2.025254 -0.753448 10.035266 24 1 0 -2.586762 -0.500309 9.134293 25 1 0 -1.231949 -1.443985 9.737656 26 1 0 -2.690356 -1.296660 10.707640 27 1 0 -1.872339 -0.335798 12.665788 28 6 0 -1.035905 1.638948 14.346144 29 1 0 -1.685116 0.861733 14.752216 30 1 0 -0.027015 1.460074 14.731183 31 1 0 -1.365430 2.601681 14.743201 32 1 0 -0.275596 3.627798 12.646075 33 6 0 -0.136389 3.979198 9.973154 34 1 0 0.027167 4.812822 10.656862 35 1 0 0.800092 3.790605 9.440649 36 1 0 -0.867980 4.282011 9.220143 37 1 0 0.147203 -0.012323 8.317676 38 1 0 -1.048837 1.745196 6.028331 39 6 0 2.536178 -0.018748 4.358168 40 1 0 2.547740 -0.807388 5.114382 41 1 0 3.366225 -0.181955 3.670040 42 1 0 2.715081 0.922431 4.885712 43 1 0 2.141883 -0.027318 1.687621 44 1 0 -0.963514 -0.307616 -0.398436 45 1 0 0.212080 1.006029 -0.390010 46 1 0 0.769631 -0.662451 -0.398553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508013 0.000000 3 C 2.526952 1.396354 0.000000 4 C 3.816590 2.436937 1.390202 0.000000 5 C 4.320903 2.813104 2.412660 1.410742 0.000000 6 C 3.827238 2.445969 2.796787 2.446395 1.408446 7 C 2.527936 1.391721 2.387810 2.782997 2.407545 8 H 2.724489 2.141174 3.373135 3.867986 3.386683 9 C 5.028523 3.808626 4.306666 3.851316 2.564887 10 H 4.959205 3.977166 4.756431 4.561218 3.418424 11 H 5.843370 4.542697 4.827265 4.133127 2.773374 12 H 5.548069 4.372072 4.854112 4.362449 3.069664 13 N 5.730291 4.222497 3.678797 2.404616 1.411753 14 C 6.523474 5.040115 4.635537 3.431217 2.337911 15 C 7.955765 6.460571 5.964944 4.669714 3.687868 16 N 8.838691 7.377047 6.976618 5.738979 4.709813 17 C 10.202742 8.725999 8.266078 6.976591 5.998721 18 C 11.087379 9.637459 9.115244 7.839416 6.976591 19 C 12.433655 10.970586 10.420300 9.115244 8.266078 20 C 12.983177 11.494640 10.970586 9.637459 8.725999 21 C 12.226151 10.732642 10.271053 8.946775 7.958921 22 C 10.839441 9.349615 8.927369 7.624292 6.590120 23 C 10.265743 8.796892 8.482148 7.235057 6.117574 24 H 9.507246 8.068795 7.893544 6.725891 5.494523 25 H 9.921563 8.445820 8.025701 6.753240 5.754403 26 H 11.117148 9.672538 9.420291 8.204456 7.062295 27 H 12.807916 11.318652 10.887478 9.571345 8.562086 28 C 14.475737 12.983177 12.433655 11.087379 10.202742 29 H 14.872693 13.378407 12.883259 11.542401 10.597920 30 H 14.802442 13.302923 12.650254 11.280205 10.504652 31 H 15.032049 13.556792 13.040334 11.716892 10.816057 32 H 13.157241 11.716272 11.133052 9.845850 9.063904 33 C 10.736266 9.353588 8.813032 7.621304 6.882664 34 H 11.690750 10.336325 9.780399 8.611117 7.923804 35 H 10.202111 8.826776 8.161507 6.961276 6.387735 36 H 10.200613 8.862638 8.459495 7.355608 6.529639 37 H 8.318501 6.810788 6.181972 4.823836 3.999701 38 H 6.361514 4.957030 4.751108 3.745559 2.623688 39 C 5.040728 3.813793 2.516566 1.506553 2.532902 40 H 5.769737 4.487761 3.287270 2.156365 2.799880 41 H 4.981405 4.003307 2.609880 2.149483 3.432225 42 H 5.662543 4.428992 3.198327 2.162930 2.901594 43 H 2.724670 2.147900 1.085485 2.135216 3.392596 44 H 1.091069 2.159531 3.414460 4.582796 4.831352 45 H 1.094582 2.157981 2.972946 4.252208 4.810740 46 H 1.092288 2.160492 2.739792 4.094560 4.834647 6 7 8 9 10 6 C 0.000000 7 C 1.397188 0.000000 8 H 2.137458 1.085370 0.000000 9 C 1.511665 2.505547 2.667857 0.000000 10 H 2.145142 2.599084 2.329539 1.090654 0.000000 11 H 2.170294 3.344008 3.606788 1.091386 1.766445 12 H 2.174611 3.104279 3.195643 1.093045 1.757704 13 N 2.473356 3.722609 4.602422 2.989517 4.000172 14 C 3.029412 4.359661 5.104308 3.083806 4.168459 15 C 4.414582 5.777916 6.489131 4.235099 5.269896 16 N 5.256154 6.603961 7.213590 4.853210 5.845155 17 C 6.590120 7.958921 8.562086 6.117574 7.062295 18 C 7.624292 8.946775 9.571345 7.235057 8.204456 19 C 8.927369 10.271053 10.887478 8.482148 9.420291 20 C 9.349615 10.732642 11.318652 8.796892 9.672538 21 C 8.515014 9.911516 10.463509 7.886497 8.707586 22 C 7.118731 8.515014 9.070369 6.507548 7.354524 23 C 6.507548 7.886497 8.373724 5.782542 6.512454 24 H 5.700234 7.062484 7.469383 4.833315 5.522306 25 H 6.288822 7.646473 8.217317 5.755427 6.506052 26 H 7.354524 8.707586 9.120126 6.512454 7.129039 27 H 9.070369 10.463509 10.979243 8.373724 9.120126 28 C 10.839441 12.226151 12.807916 10.265743 11.117148 29 H 11.165390 12.560854 13.095828 10.497058 11.282957 30 H 11.258228 12.638458 13.289061 10.806841 11.699758 31 H 11.408497 12.780236 13.332806 10.802049 11.649947 32 H 9.752256 11.064749 11.693130 9.358178 10.311281 33 C 7.547294 8.765475 9.410212 7.319556 8.322590 34 H 8.587751 9.776323 10.411038 8.361266 9.351607 35 H 7.207236 8.381846 9.119054 7.197031 8.248513 36 H 7.028239 8.199577 8.762604 6.717908 7.678644 37 H 4.886637 6.232154 7.004607 4.822048 5.817509 38 H 2.949785 4.179057 4.805128 2.866872 3.925963 39 C 3.827909 4.289461 5.374290 5.096038 5.907359 40 H 4.139372 4.789461 5.848535 5.230636 6.054360 41 H 4.592570 4.780322 5.843988 5.965079 6.686799 42 H 4.225202 4.808759 5.879678 5.383732 6.298314 43 H 3.882248 3.374194 4.273180 5.391933 5.817120 44 H 4.048404 2.657064 2.412947 4.997411 4.693374 45 H 4.372416 3.134362 3.300945 5.562758 5.557146 46 H 4.545244 3.345543 3.633371 5.818668 5.765262 11 12 13 14 15 11 H 0.000000 12 H 1.757864 0.000000 13 N 2.729401 3.328881 0.000000 14 C 2.801133 3.013584 1.273965 0.000000 15 C 3.678493 4.105026 2.372378 1.463121 0.000000 16 N 4.354699 4.461450 3.515876 2.372378 1.273965 17 C 5.494523 5.754403 4.709813 3.687868 2.337911 18 C 6.725891 6.753240 5.738979 4.669714 3.431217 19 C 7.893544 8.025701 6.976618 5.964944 4.635537 20 C 8.068795 8.445820 7.377047 6.460571 5.040115 21 C 7.062484 7.646473 6.603961 5.777916 4.359661 22 C 5.700234 6.288822 5.256154 4.414582 3.029412 23 C 4.833315 5.755427 4.853210 4.235099 3.083806 24 H 3.905806 4.763743 4.354699 3.678493 2.801133 25 H 4.763743 5.908013 4.461450 4.105026 3.013584 26 H 5.522306 6.506052 5.845155 5.269896 4.168459 27 H 7.469383 8.217317 7.213590 6.489131 5.104308 28 C 9.507246 9.921563 8.838691 7.955765 6.523474 29 H 9.671866 10.203125 9.232131 8.392735 6.961811 30 H 10.040663 10.519382 9.117137 8.320715 6.871485 31 H 10.107760 10.361460 9.488058 8.517588 7.131000 32 H 8.833840 8.842667 7.811558 6.782250 5.518691 33 C 7.020525 6.720786 5.811883 4.702327 3.796271 34 H 8.086870 7.716987 6.878253 5.778511 4.879772 35 H 6.941481 6.687326 5.343600 4.366903 3.574464 36 H 6.528176 6.005495 5.594687 4.395837 3.736547 37 H 4.129710 4.895252 2.588462 2.180813 1.093548 38 H 2.894746 2.442961 2.088737 1.093548 2.180813 39 C 5.174360 5.537745 2.813558 3.796271 4.702327 40 H 5.082536 5.760843 2.672495 3.736547 4.395837 41 H 6.113935 6.448096 3.883476 4.879772 5.778511 42 H 5.475087 5.623018 2.912586 3.574464 4.366903 43 H 5.891975 5.924229 4.538211 5.518691 6.782250 44 H 5.850571 5.537825 6.225136 6.961811 8.392735 45 H 6.459148 5.900910 6.201622 6.871485 8.320715 46 H 6.524863 6.437445 6.204344 7.131000 8.517588 16 17 18 19 20 16 N 0.000000 17 C 1.411753 0.000000 18 C 2.404616 1.410742 0.000000 19 C 3.678797 2.412660 1.390202 0.000000 20 C 4.222497 2.813104 2.436937 1.396354 0.000000 21 C 3.722609 2.407545 2.782997 2.387810 1.391721 22 C 2.473356 1.408446 2.446395 2.796787 2.445969 23 C 2.989517 2.564887 3.851316 4.306666 3.808626 24 H 2.729401 2.773374 4.133127 4.827265 4.542697 25 H 3.328881 3.069664 4.362449 4.854112 4.372072 26 H 4.000172 3.418424 4.561218 4.756431 3.977166 27 H 4.602422 3.386683 3.867986 3.373135 2.141174 28 C 5.730291 4.320903 3.816590 2.526952 1.508013 29 H 6.225136 4.831352 4.582796 3.414460 2.159531 30 H 6.201622 4.810740 4.252208 2.972946 2.157981 31 H 6.204344 4.834647 4.094560 2.739792 2.160492 32 H 4.538211 3.392596 2.135216 1.085485 2.147900 33 C 2.813558 2.532902 1.506553 2.516566 3.813793 34 H 3.883476 3.432225 2.149483 2.609880 4.003307 35 H 2.912586 2.901594 2.162930 3.198327 4.428992 36 H 2.672495 2.799880 2.156365 3.287270 4.487761 37 H 2.088737 2.623688 3.745559 4.751108 4.957030 38 H 2.588462 3.999701 4.823836 6.181972 6.810788 39 C 5.811883 6.882664 7.621304 8.813032 9.353588 40 H 5.594687 6.529639 7.355608 8.459495 8.862638 41 H 6.878253 7.923804 8.611117 9.780399 10.336325 42 H 5.343600 6.387735 6.961276 8.161507 8.826776 43 H 7.811558 9.063904 9.845850 11.133052 11.716272 44 H 9.232131 10.597920 11.542401 12.883259 13.378407 45 H 9.117137 10.504652 11.280205 12.650254 13.302923 46 H 9.488058 10.816057 11.716892 13.040334 13.556792 21 22 23 24 25 21 C 0.000000 22 C 1.397188 0.000000 23 C 2.505547 1.511665 0.000000 24 H 3.344008 2.170294 1.091386 0.000000 25 H 3.104279 2.174611 1.093045 1.757864 0.000000 26 H 2.599084 2.145142 1.090654 1.766445 1.757704 27 H 1.085370 2.137458 2.667857 3.606788 3.195643 28 C 2.527936 3.827238 5.028523 5.843370 5.548069 29 H 2.657064 4.048404 4.997411 5.850571 5.537825 30 H 3.134362 4.372416 5.562758 6.459148 5.900910 31 H 3.345543 4.545244 5.818668 6.524863 6.437445 32 H 3.374194 3.882248 5.391933 5.891975 5.924229 33 C 4.289461 3.827909 5.096038 5.174360 5.537745 34 H 4.780322 4.592570 5.965079 6.113935 6.448096 35 H 4.808759 4.225202 5.383732 5.475087 5.623018 36 H 4.789461 4.139372 5.230636 5.082536 5.760843 37 H 4.179057 2.949785 2.866872 2.894746 2.442961 38 H 6.232154 4.886637 4.822048 4.129710 4.895252 39 C 8.765475 7.547294 7.319556 7.020525 6.720786 40 H 8.199577 7.028239 6.717908 6.528176 6.005495 41 H 9.776323 8.587751 8.361266 8.086870 7.716987 42 H 8.381846 7.207236 7.197031 6.941481 6.687326 43 H 11.064749 9.752256 9.358178 8.833840 8.842667 44 H 12.560854 11.165390 10.497058 9.671866 10.203125 45 H 12.638458 11.258228 10.806841 10.040663 10.519382 46 H 12.780236 11.408497 10.802049 10.107760 10.361460 26 27 28 29 30 26 H 0.000000 27 H 2.329539 0.000000 28 C 4.959205 2.724489 0.000000 29 H 4.693374 2.412947 1.091069 0.000000 30 H 5.557146 3.300945 1.094582 1.762882 0.000000 31 H 5.765262 3.633371 1.092288 1.769095 1.759194 32 H 5.817120 4.273180 2.724670 3.751492 3.018029 33 C 5.907359 5.374290 5.040728 5.912408 5.384867 34 H 6.686799 5.843988 4.981405 5.942637 5.276736 35 H 6.298314 5.879678 5.662543 6.554944 5.839969 36 H 6.054360 5.848535 5.769737 6.555138 6.248369 37 H 3.925963 4.805128 6.361514 6.747197 6.582657 38 H 5.817509 7.004607 8.318501 8.791559 8.767271 39 C 8.322590 9.410212 10.736266 11.253035 10.786859 40 H 7.678644 8.762604 10.200613 10.657902 10.210466 41 H 9.351607 10.411038 11.690750 12.223745 11.685856 42 H 8.248513 9.119054 10.202111 10.803394 10.234328 43 H 10.311281 11.693130 13.157241 13.642580 13.306051 44 H 11.282957 13.095828 14.872693 15.212835 15.261296 45 H 11.699758 13.289061 14.802442 15.261296 15.129898 46 H 11.649947 13.332806 15.032049 15.423836 15.298650 31 32 33 34 35 31 H 0.000000 32 H 2.576546 0.000000 33 C 5.114825 2.699512 0.000000 34 H 4.850426 2.335147 1.090475 0.000000 35 H 5.849793 3.385021 1.093675 1.766781 0.000000 36 H 5.794405 3.537785 1.092678 1.774038 1.752873 37 H 7.099890 5.671355 4.330505 5.363602 4.018656 38 H 8.762576 6.923627 4.624386 5.656094 4.387043 39 C 11.399039 9.481179 7.392851 8.325428 6.584586 40 H 10.938409 9.185232 7.329640 8.286080 6.550755 41 H 12.359291 10.408951 8.325428 9.214813 7.460978 42 H 10.800025 8.745650 6.584586 7.460978 5.713235 43 H 13.771748 11.802194 9.481179 10.408951 8.745650 44 H 15.423836 13.642580 11.253035 12.223745 10.803394 45 H 15.298650 13.306051 10.786859 11.685856 10.234328 46 H 15.636040 13.771748 11.399039 12.359291 10.800025 36 37 38 39 40 36 H 0.000000 37 H 4.504037 0.000000 38 H 4.081152 3.124178 0.000000 39 C 7.329640 4.624386 4.330505 0.000000 40 H 7.377424 4.081152 4.504037 1.092678 0.000000 41 H 8.286080 5.656094 5.363602 1.090475 1.774038 42 H 6.550755 4.387043 4.018656 1.093675 1.752873 43 H 9.185232 6.923627 5.671355 2.699512 3.537785 44 H 10.657902 8.791559 6.747197 5.912408 6.555138 45 H 10.210466 8.767271 6.582657 5.384867 6.248369 46 H 10.938409 8.762576 7.099890 5.114825 5.794405 41 42 43 44 45 41 H 0.000000 42 H 1.766781 0.000000 43 H 2.335147 3.385021 0.000000 44 H 5.942637 6.554944 3.751492 0.000000 45 H 5.276736 5.839969 3.018029 1.762882 0.000000 46 H 4.850426 5.849793 2.576546 1.769095 1.759194 46 46 H 0.000000 Stoichiometry C20H24N2 Framework group C2[X(C20H24N2)] Deg. of freedom 67 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015280 7.237853 -0.001302 2 6 0 -0.215885 5.743264 0.006939 3 6 0 -0.979715 5.117209 -0.980190 4 6 0 -1.171735 3.740474 -0.999958 5 6 0 -0.544571 2.949510 -0.014447 6 6 0 0.215885 3.552813 1.006069 7 6 0 0.353868 4.943108 0.992849 8 1 0 0.921686 5.411695 1.790369 9 6 0 0.833760 2.768446 2.141026 10 1 0 0.999438 3.421538 2.998666 11 1 0 0.195693 1.943074 2.461578 12 1 0 1.802024 2.340697 1.868550 13 7 0 -0.805540 1.562514 -0.048868 14 6 0 0.147042 0.716631 -0.056321 15 6 0 -0.147042 -0.716631 -0.056321 16 7 0 0.805540 -1.562514 -0.048868 17 6 0 0.544571 -2.949510 -0.014447 18 6 0 1.171735 -3.740474 -0.999958 19 6 0 0.979715 -5.117209 -0.980190 20 6 0 0.215885 -5.743264 0.006939 21 6 0 -0.353868 -4.943108 0.992849 22 6 0 -0.215885 -3.552813 1.006069 23 6 0 -0.833760 -2.768446 2.141026 24 1 0 -0.195693 -1.943074 2.461578 25 1 0 -1.802024 -2.340697 1.868550 26 1 0 -0.999438 -3.421538 2.998666 27 1 0 -0.921686 -5.411695 1.790369 28 6 0 0.015280 -7.237853 -0.001302 29 1 0 -0.316396 -7.599834 0.973066 30 1 0 -0.742121 -7.528460 -0.736150 31 1 0 0.936725 -7.761700 -0.265152 32 1 0 1.450920 -5.719946 -1.750223 33 6 0 2.014091 -3.099516 -2.072018 34 1 0 2.518165 -3.858373 -2.671336 35 1 0 1.409629 -2.484595 -2.744790 36 1 0 2.767866 -2.438343 -1.637714 37 1 0 -1.204327 -0.994846 -0.080680 38 1 0 1.204327 0.994846 -0.080680 39 6 0 -2.014091 3.099516 -2.072018 40 1 0 -2.767866 2.438343 -1.637714 41 1 0 -2.518165 3.858373 -2.671336 42 1 0 -1.409629 2.484595 -2.744790 43 1 0 -1.450920 5.719946 -1.750223 44 1 0 0.316396 7.599834 0.973066 45 1 0 0.742121 7.528460 -0.736150 46 1 0 -0.936725 7.761700 -0.265152 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8156906 0.0929656 0.0900962 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 391 symmetry adapted cartesian basis functions of A symmetry. There are 391 symmetry adapted cartesian basis functions of B symmetry. There are 369 symmetry adapted basis functions of A symmetry. There are 369 symmetry adapted basis functions of B symmetry. 738 basis functions, 1116 primitive gaussians, 782 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1617.3714043384 Hartrees. NAtoms= 46 NActive= 46 NUniq= 23 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 738 RedAO= T EigKep= 1.33D-06 NBF= 369 369 NBsUse= 734 1.00D-06 EigRej= 7.28D-07 NBFU= 367 367 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262326/Gau-34787.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000069 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) Virtual (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32393388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 402. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1953 961. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 402. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3128 2127. Error on total polarization charges = 0.02259 SCF Done: E(RB3LYP) = -886.345188818 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0045 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005505 -0.000028967 -0.000005039 2 6 0.000027056 0.000004404 0.000002005 3 6 -0.000008563 0.000005628 -0.000020698 4 6 -0.000012823 -0.000006886 0.000018567 5 6 0.000024793 -0.000001688 0.000017209 6 6 -0.000016739 0.000000673 -0.000030527 7 6 -0.000013605 -0.000008616 0.000024800 8 1 0.000000943 0.000001914 -0.000002284 9 6 -0.000002173 0.000006646 -0.000002712 10 1 -0.000000012 0.000001828 -0.000000662 11 1 0.000001652 -0.000003365 0.000000526 12 1 -0.000000605 -0.000004427 0.000002582 13 7 0.000001516 -0.000000337 -0.000016943 14 6 -0.000001362 0.000022042 0.000009107 15 6 0.000019874 -0.000009551 -0.000009189 16 7 0.000000359 0.000001602 0.000016934 17 6 0.000007609 0.000023552 -0.000017353 18 6 -0.000011299 -0.000009390 -0.000018459 19 6 0.000002140 -0.000009961 0.000020727 20 6 0.000014199 0.000023432 -0.000002188 21 6 -0.000013234 -0.000009493 -0.000024680 22 6 -0.000005455 -0.000015647 0.000030625 23 6 0.000005365 -0.000004492 0.000002698 24 1 -0.000002505 0.000002789 -0.000000523 25 1 -0.000004347 0.000001085 -0.000002560 26 1 0.000001694 -0.000000693 0.000000654 27 1 0.000002141 0.000000167 0.000002270 28 6 -0.000028891 0.000005759 0.000005192 29 1 0.000002382 0.000009213 -0.000003618 30 1 0.000023078 -0.000000149 0.000004321 31 1 -0.000000797 -0.000016486 -0.000003750 32 1 0.000000072 -0.000001420 -0.000003788 33 6 -0.000002357 0.000006106 0.000000714 34 1 -0.000001332 -0.000001641 -0.000000241 35 1 0.000003355 0.000000416 0.000000773 36 1 0.000002581 -0.000003065 -0.000000017 37 1 -0.000013246 0.000005777 -0.000003464 38 1 0.000000420 -0.000014431 0.000003521 39 6 0.000004775 -0.000004474 -0.000000725 40 1 -0.000001876 0.000003541 0.000000014 41 1 -0.000002018 -0.000000620 0.000000256 42 1 0.000001637 0.000002952 -0.000000796 43 1 -0.000001267 0.000000614 0.000003793 44 1 0.000009456 -0.000001225 0.000003565 45 1 0.000008474 0.000021438 -0.000004461 46 1 -0.000015563 0.000005447 0.000003823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030625 RMS 0.000010745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023020 RMS 0.000005470 Search for a local minimum. Step number 4 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.91D-07 DEPred=-8.69D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.68D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00585 0.00612 0.00650 0.00660 0.00674 Eigenvalues --- 0.00681 0.01245 0.01448 0.01451 0.01520 Eigenvalues --- 0.01535 0.01536 0.01553 0.01558 0.01773 Eigenvalues --- 0.01917 0.01927 0.02002 0.02021 0.02025 Eigenvalues --- 0.02118 0.02126 0.02156 0.02157 0.02170 Eigenvalues --- 0.02171 0.02185 0.02199 0.02392 0.03360 Eigenvalues --- 0.03825 0.06290 0.06951 0.06989 0.07076 Eigenvalues --- 0.07149 0.07154 0.07172 0.07172 0.07172 Eigenvalues --- 0.07173 0.07186 0.07187 0.15909 0.15993 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16039 0.16097 0.21991 0.22000 0.23432 Eigenvalues --- 0.23435 0.23478 0.23479 0.24662 0.24901 Eigenvalues --- 0.24934 0.24966 0.24970 0.24976 0.24995 Eigenvalues --- 0.24996 0.25000 0.25000 0.25035 0.31135 Eigenvalues --- 0.31185 0.31327 0.31551 0.31694 0.31712 Eigenvalues --- 0.31846 0.33576 0.34073 0.34391 0.34402 Eigenvalues --- 0.34454 0.34463 0.34476 0.34504 0.34522 Eigenvalues --- 0.34535 0.34649 0.34655 0.34690 0.34737 Eigenvalues --- 0.34738 0.34749 0.34759 0.34759 0.34759 Eigenvalues --- 0.35232 0.35351 0.35355 0.35356 0.35367 Eigenvalues --- 0.36631 0.41333 0.41534 0.41887 0.43104 Eigenvalues --- 0.43708 0.43709 0.44728 0.45384 0.45595 Eigenvalues --- 0.46165 0.46508 0.46822 0.47023 0.49760 Eigenvalues --- 0.74995 0.75782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-5.82691088D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19288 -0.12711 -0.00772 -0.05806 Iteration 1 RMS(Cart)= 0.00058751 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.60D-10 for atom 46. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84973 0.00000 0.00001 0.00000 0.00001 2.84974 R2 2.06182 -0.00001 0.00004 -0.00007 -0.00003 2.06179 R3 2.06846 0.00002 -0.00014 0.00021 0.00008 2.06854 R4 2.06413 -0.00002 0.00009 -0.00014 -0.00005 2.06408 R5 2.63873 -0.00001 -0.00002 -0.00002 -0.00004 2.63869 R6 2.62997 0.00001 0.00002 0.00002 0.00004 2.63001 R7 2.62710 0.00001 0.00002 0.00001 0.00003 2.62713 R8 2.05127 -0.00000 0.00001 -0.00002 -0.00001 2.05126 R9 2.66592 -0.00001 -0.00002 -0.00001 -0.00003 2.66589 R10 2.84697 0.00000 0.00001 -0.00001 0.00001 2.84698 R11 2.66158 0.00002 -0.00000 0.00006 0.00006 2.66164 R12 2.66783 -0.00001 -0.00002 -0.00001 -0.00003 2.66780 R13 2.64030 -0.00002 -0.00002 -0.00003 -0.00004 2.64026 R14 2.85663 0.00000 -0.00000 0.00000 0.00000 2.85664 R15 2.05105 0.00000 -0.00000 0.00000 0.00000 2.05105 R16 2.06104 -0.00000 -0.00000 0.00000 -0.00000 2.06104 R17 2.06242 0.00000 0.00000 0.00000 0.00001 2.06243 R18 2.06555 -0.00000 0.00000 -0.00001 -0.00001 2.06554 R19 2.40745 0.00001 0.00000 0.00001 0.00001 2.40746 R20 2.76490 -0.00000 -0.00003 0.00001 -0.00002 2.76488 R21 2.06651 -0.00001 0.00005 -0.00009 -0.00004 2.06646 R22 2.40745 0.00001 0.00000 0.00001 0.00001 2.40746 R23 2.06651 -0.00001 0.00005 -0.00009 -0.00004 2.06646 R24 2.66783 -0.00001 -0.00002 -0.00001 -0.00003 2.66780 R25 2.66592 -0.00001 -0.00002 -0.00001 -0.00003 2.66589 R26 2.66158 0.00002 -0.00000 0.00006 0.00006 2.66164 R27 2.62710 0.00001 0.00002 0.00001 0.00003 2.62713 R28 2.84697 0.00000 0.00001 -0.00001 0.00001 2.84698 R29 2.63873 -0.00001 -0.00002 -0.00002 -0.00004 2.63869 R30 2.05127 -0.00000 0.00001 -0.00002 -0.00001 2.05126 R31 2.62997 0.00001 0.00002 0.00002 0.00004 2.63001 R32 2.84973 0.00000 0.00001 0.00000 0.00001 2.84974 R33 2.64030 -0.00002 -0.00002 -0.00003 -0.00004 2.64026 R34 2.05105 0.00000 -0.00000 0.00000 0.00000 2.05105 R35 2.85663 0.00000 -0.00000 0.00000 0.00000 2.85664 R36 2.06242 0.00000 0.00000 0.00000 0.00001 2.06243 R37 2.06555 -0.00000 0.00000 -0.00001 -0.00001 2.06554 R38 2.06104 -0.00000 -0.00000 0.00000 -0.00000 2.06104 R39 2.06182 -0.00001 0.00004 -0.00007 -0.00003 2.06179 R40 2.06846 0.00002 -0.00014 0.00021 0.00008 2.06854 R41 2.06413 -0.00002 0.00009 -0.00014 -0.00005 2.06408 R42 2.06070 -0.00000 -0.00000 -0.00001 -0.00001 2.06069 R43 2.06675 0.00000 -0.00000 0.00001 0.00001 2.06675 R44 2.06486 -0.00000 0.00000 -0.00001 -0.00001 2.06485 R45 2.06486 -0.00000 0.00000 -0.00001 -0.00001 2.06485 R46 2.06070 -0.00000 -0.00000 -0.00001 -0.00001 2.06069 R47 2.06675 0.00000 -0.00000 0.00001 0.00001 2.06675 A1 1.94376 -0.00000 -0.00003 0.00002 -0.00001 1.94375 A2 1.93783 -0.00000 0.00007 -0.00009 -0.00002 1.93781 A3 1.94380 0.00000 -0.00005 0.00006 0.00001 1.94381 A4 1.87665 0.00000 0.00009 -0.00002 0.00006 1.87672 A5 1.88920 -0.00000 -0.00012 0.00005 -0.00007 1.88913 A6 1.86944 0.00000 0.00004 -0.00002 0.00002 1.86947 A7 2.10978 0.00000 0.00002 0.00001 0.00003 2.10980 A8 2.11675 -0.00001 -0.00001 -0.00001 -0.00003 2.11672 A9 2.05665 0.00000 -0.00000 0.00000 0.00000 2.05665 A10 2.12894 0.00000 -0.00000 -0.00000 -0.00000 2.12894 A11 2.08288 0.00000 0.00000 0.00002 0.00002 2.08290 A12 2.07127 -0.00000 -0.00000 -0.00002 -0.00002 2.07125 A13 2.07591 0.00000 -0.00000 0.00001 0.00001 2.07591 A14 2.10444 -0.00000 -0.00002 -0.00001 -0.00003 2.10441 A15 2.10266 0.00000 0.00002 -0.00000 0.00002 2.10267 A16 2.10138 -0.00000 0.00000 -0.00002 -0.00001 2.10137 A17 2.03939 -0.00000 0.00004 -0.00006 -0.00002 2.03937 A18 2.13923 0.00001 -0.00003 0.00006 0.00003 2.13925 A19 2.06315 -0.00000 0.00000 -0.00000 -0.00000 2.06315 A20 2.14413 0.00000 -0.00004 0.00003 -0.00001 2.14412 A21 2.07494 0.00000 0.00004 -0.00003 0.00001 2.07494 A22 2.13931 0.00000 -0.00000 0.00000 0.00000 2.13931 A23 2.07886 -0.00000 -0.00000 -0.00002 -0.00002 2.07884 A24 2.06498 0.00000 0.00000 0.00002 0.00002 2.06500 A25 1.91960 -0.00000 0.00000 -0.00001 -0.00000 1.91960 A26 1.95407 -0.00000 -0.00001 -0.00003 -0.00004 1.95403 A27 1.95840 0.00001 0.00001 0.00004 0.00005 1.95845 A28 1.88673 0.00000 0.00001 -0.00001 -0.00000 1.88673 A29 1.87108 -0.00000 0.00001 -0.00001 0.00000 1.87108 A30 1.87042 -0.00000 -0.00001 0.00001 -0.00001 1.87042 A31 2.11093 0.00001 -0.00005 0.00010 0.00006 2.11099 A32 2.09455 -0.00000 0.00003 -0.00004 -0.00001 2.09454 A33 2.15812 -0.00000 -0.00001 0.00001 -0.00000 2.15812 A34 2.03036 0.00000 -0.00001 0.00003 0.00002 2.03038 A35 2.09455 -0.00000 0.00003 -0.00004 -0.00001 2.09454 A36 2.03036 0.00000 -0.00001 0.00003 0.00002 2.03038 A37 2.15812 -0.00000 -0.00001 0.00001 -0.00000 2.15812 A38 2.11093 0.00001 -0.00005 0.00010 0.00006 2.11099 A39 2.03939 -0.00000 0.00004 -0.00006 -0.00002 2.03937 A40 2.13923 0.00001 -0.00003 0.00006 0.00003 2.13925 A41 2.10138 -0.00000 0.00000 -0.00002 -0.00001 2.10137 A42 2.07591 0.00000 -0.00000 0.00001 0.00001 2.07591 A43 2.10266 0.00000 0.00002 -0.00000 0.00002 2.10267 A44 2.10444 -0.00000 -0.00002 -0.00001 -0.00003 2.10441 A45 2.12894 0.00000 -0.00000 -0.00000 -0.00000 2.12894 A46 2.07127 -0.00000 -0.00000 -0.00002 -0.00002 2.07125 A47 2.08288 0.00000 0.00000 0.00002 0.00002 2.08290 A48 2.05665 0.00000 -0.00000 0.00000 0.00000 2.05665 A49 2.10978 0.00000 0.00002 0.00001 0.00003 2.10980 A50 2.11675 -0.00001 -0.00001 -0.00001 -0.00003 2.11672 A51 2.13931 0.00000 -0.00000 0.00000 0.00000 2.13931 A52 2.07886 -0.00000 -0.00000 -0.00002 -0.00002 2.07884 A53 2.06498 0.00000 0.00000 0.00002 0.00002 2.06500 A54 2.06315 -0.00000 0.00000 -0.00000 -0.00000 2.06315 A55 2.14413 0.00000 -0.00004 0.00003 -0.00001 2.14412 A56 2.07494 0.00000 0.00004 -0.00003 0.00001 2.07494 A57 1.95407 -0.00000 -0.00001 -0.00003 -0.00004 1.95403 A58 1.95840 0.00001 0.00001 0.00004 0.00005 1.95845 A59 1.91960 -0.00000 0.00000 -0.00001 -0.00000 1.91960 A60 1.87042 -0.00000 -0.00001 0.00001 -0.00001 1.87042 A61 1.88673 0.00000 0.00001 -0.00001 -0.00000 1.88673 A62 1.87108 -0.00000 0.00001 -0.00001 0.00000 1.87108 A63 1.94376 -0.00000 -0.00003 0.00002 -0.00001 1.94375 A64 1.93783 -0.00000 0.00007 -0.00009 -0.00002 1.93781 A65 1.94380 0.00000 -0.00005 0.00006 0.00001 1.94381 A66 1.87665 0.00000 0.00009 -0.00002 0.00006 1.87672 A67 1.88920 -0.00000 -0.00012 0.00005 -0.00007 1.88913 A68 1.86944 0.00000 0.00004 -0.00002 0.00002 1.86947 A69 1.93209 -0.00000 -0.00000 -0.00001 -0.00001 1.93207 A70 1.94757 0.00000 0.00001 -0.00001 -0.00000 1.94757 A71 1.93939 -0.00000 -0.00002 0.00002 0.00000 1.93939 A72 1.88459 -0.00000 0.00000 -0.00001 -0.00000 1.88459 A73 1.89721 0.00000 0.00001 0.00001 0.00002 1.89723 A74 1.86038 0.00000 -0.00000 0.00001 0.00000 1.86038 A75 1.93939 -0.00000 -0.00002 0.00002 0.00000 1.93939 A76 1.93209 -0.00000 -0.00000 -0.00001 -0.00001 1.93207 A77 1.94757 0.00000 0.00001 -0.00001 -0.00000 1.94757 A78 1.89721 0.00000 0.00001 0.00001 0.00002 1.89723 A79 1.86038 0.00000 -0.00000 0.00001 0.00000 1.86038 A80 1.88459 -0.00000 0.00000 -0.00001 -0.00000 1.88459 D1 2.82430 -0.00000 -0.00004 0.00031 0.00027 2.82457 D2 -0.31976 0.00000 -0.00008 0.00041 0.00033 -0.31943 D3 -1.36813 0.00000 0.00010 0.00023 0.00033 -1.36780 D4 1.77099 0.00000 0.00006 0.00033 0.00039 1.77138 D5 0.71355 0.00000 0.00017 0.00019 0.00035 0.71390 D6 -2.43051 0.00000 0.00013 0.00029 0.00042 -2.43010 D7 3.13357 0.00000 -0.00004 0.00010 0.00006 3.13364 D8 -0.02246 0.00000 -0.00004 0.00009 0.00005 -0.02241 D9 -0.00563 -0.00000 -0.00000 0.00001 0.00000 -0.00563 D10 3.12152 -0.00000 -0.00000 -0.00001 -0.00001 3.12151 D11 -3.11047 -0.00000 0.00003 -0.00006 -0.00003 -3.11051 D12 0.04062 -0.00000 0.00004 -0.00010 -0.00007 0.04055 D13 0.02872 0.00000 -0.00001 0.00004 0.00003 0.02875 D14 -3.10337 -0.00000 0.00000 -0.00001 -0.00001 -3.10338 D15 -0.03182 -0.00000 0.00002 -0.00006 -0.00004 -0.03186 D16 3.13034 0.00000 0.00002 -0.00001 0.00002 3.13035 D17 3.12413 -0.00000 0.00002 -0.00005 -0.00003 3.12410 D18 0.00309 0.00000 0.00002 0.00001 0.00003 0.00312 D19 0.04758 0.00000 -0.00002 0.00008 0.00006 0.04764 D20 3.10553 0.00000 0.00004 -0.00003 0.00001 3.10554 D21 -3.11455 -0.00000 -0.00003 0.00002 -0.00001 -3.11455 D22 -0.05660 -0.00000 0.00003 -0.00009 -0.00005 -0.05665 D23 -2.25173 -0.00000 -0.00008 -0.00031 -0.00039 -2.25212 D24 -0.14178 -0.00000 -0.00008 -0.00030 -0.00038 -0.14215 D25 1.95768 -0.00000 -0.00007 -0.00032 -0.00039 1.95729 D26 0.91074 -0.00000 -0.00008 -0.00025 -0.00033 0.91041 D27 3.02069 -0.00000 -0.00008 -0.00024 -0.00032 3.02038 D28 -1.16303 -0.00000 -0.00007 -0.00026 -0.00033 -1.16337 D29 -0.02572 -0.00000 0.00001 -0.00003 -0.00003 -0.02575 D30 3.06793 -0.00000 0.00007 -0.00018 -0.00011 3.06781 D31 -3.07875 0.00000 -0.00006 0.00008 0.00003 -3.07872 D32 0.01490 -0.00000 0.00000 -0.00006 -0.00006 0.01484 D33 2.22947 0.00000 0.00032 -0.00016 0.00017 2.22964 D34 -0.99773 0.00000 0.00038 -0.00027 0.00011 -0.99762 D35 -0.01310 0.00000 0.00001 -0.00002 -0.00001 -0.01312 D36 3.11906 0.00000 -0.00000 0.00002 0.00002 3.11908 D37 -3.10870 0.00000 -0.00005 0.00012 0.00007 -3.10863 D38 0.02347 0.00000 -0.00006 0.00016 0.00010 0.02357 D39 -2.72785 -0.00000 -0.00019 -0.00015 -0.00034 -2.72820 D40 -0.62985 -0.00000 -0.00019 -0.00018 -0.00037 -0.63023 D41 1.47423 -0.00000 -0.00021 -0.00016 -0.00037 1.47386 D42 0.36549 -0.00000 -0.00013 -0.00030 -0.00043 0.36506 D43 2.46349 -0.00000 -0.00013 -0.00033 -0.00046 2.46303 D44 -1.71561 -0.00000 -0.00015 -0.00031 -0.00046 -1.71607 D45 3.11329 -0.00000 0.00005 -0.00031 -0.00026 3.11303 D46 -0.04779 0.00000 0.00019 0.00001 0.00020 -0.04759 D47 -3.12808 0.00001 0.00009 0.00023 0.00032 -3.12776 D48 0.03161 -0.00000 -0.00004 -0.00007 -0.00011 0.03150 D49 0.03161 -0.00000 -0.00004 -0.00007 -0.00011 0.03150 D50 -3.09188 -0.00001 -0.00018 -0.00036 -0.00054 -3.09242 D51 3.11329 -0.00000 0.00005 -0.00031 -0.00026 3.11303 D52 -0.04779 0.00000 0.00019 0.00001 0.00020 -0.04759 D53 2.22947 0.00000 0.00032 -0.00016 0.00017 2.22964 D54 -0.99773 0.00000 0.00038 -0.00027 0.00011 -0.99762 D55 3.10553 0.00000 0.00004 -0.00003 0.00001 3.10554 D56 -0.05660 -0.00000 0.00003 -0.00009 -0.00005 -0.05665 D57 0.04758 0.00000 -0.00002 0.00008 0.00006 0.04764 D58 -3.11455 -0.00000 -0.00003 0.00002 -0.00001 -3.11455 D59 -3.07875 0.00000 -0.00006 0.00008 0.00003 -3.07872 D60 0.01490 -0.00000 0.00000 -0.00006 -0.00006 0.01484 D61 -0.02572 -0.00000 0.00001 -0.00003 -0.00003 -0.02575 D62 3.06793 -0.00000 0.00007 -0.00018 -0.00011 3.06781 D63 -0.03182 -0.00000 0.00002 -0.00006 -0.00004 -0.03186 D64 3.12413 -0.00000 0.00002 -0.00005 -0.00003 3.12410 D65 3.13034 0.00000 0.00002 -0.00001 0.00002 3.13035 D66 0.00309 0.00000 0.00002 0.00001 0.00003 0.00312 D67 3.02069 -0.00000 -0.00008 -0.00024 -0.00032 3.02038 D68 -1.16303 -0.00000 -0.00007 -0.00026 -0.00033 -1.16337 D69 0.91074 -0.00000 -0.00008 -0.00025 -0.00033 0.91041 D70 -0.14178 -0.00000 -0.00008 -0.00030 -0.00038 -0.14215 D71 1.95768 -0.00000 -0.00007 -0.00032 -0.00039 1.95729 D72 -2.25173 -0.00000 -0.00008 -0.00031 -0.00039 -2.25212 D73 -0.00563 -0.00000 -0.00000 0.00001 0.00000 -0.00563 D74 3.13357 0.00000 -0.00004 0.00010 0.00006 3.13364 D75 3.12152 -0.00000 -0.00000 -0.00001 -0.00001 3.12151 D76 -0.02246 0.00000 -0.00004 0.00009 0.00005 -0.02241 D77 0.02872 0.00000 -0.00001 0.00004 0.00003 0.02875 D78 -3.10337 -0.00000 0.00000 -0.00001 -0.00001 -3.10338 D79 -3.11047 -0.00000 0.00003 -0.00006 -0.00003 -3.11051 D80 0.04062 -0.00000 0.00004 -0.00010 -0.00007 0.04055 D81 2.82430 -0.00000 -0.00004 0.00031 0.00027 2.82457 D82 -1.36813 0.00000 0.00010 0.00023 0.00033 -1.36780 D83 0.71355 0.00000 0.00017 0.00019 0.00035 0.71390 D84 -0.31976 0.00000 -0.00008 0.00041 0.00033 -0.31943 D85 1.77099 0.00000 0.00006 0.00033 0.00039 1.77138 D86 -2.43051 0.00000 0.00013 0.00029 0.00042 -2.43010 D87 -0.01310 0.00000 0.00001 -0.00002 -0.00001 -0.01312 D88 -3.10870 0.00000 -0.00005 0.00012 0.00007 -3.10863 D89 3.11906 0.00000 -0.00000 0.00002 0.00002 3.11908 D90 0.02347 0.00000 -0.00006 0.00016 0.00010 0.02357 D91 -0.62985 -0.00000 -0.00019 -0.00018 -0.00037 -0.63023 D92 1.47423 -0.00000 -0.00021 -0.00016 -0.00037 1.47386 D93 -2.72785 -0.00000 -0.00019 -0.00015 -0.00034 -2.72820 D94 2.46349 -0.00000 -0.00013 -0.00033 -0.00046 2.46303 D95 -1.71561 -0.00000 -0.00015 -0.00031 -0.00046 -1.71607 D96 0.36549 -0.00000 -0.00013 -0.00030 -0.00043 0.36506 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002458 0.001800 NO RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-2.889723D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002159 0.004573 0.000425 2 6 0 0.001433 0.001568 1.508440 3 6 0 1.199440 -0.004264 2.225726 4 6 0 1.225426 0.002249 3.615685 5 6 0 0.004821 0.054456 4.321053 6 6 0 -1.220636 0.041362 3.626867 7 6 0 -1.188338 0.007360 2.230488 8 1 0 -2.131505 -0.024278 1.694331 9 6 0 -2.559535 0.001490 4.327506 10 1 0 -3.316525 -0.414349 3.661497 11 1 0 -2.529435 -0.610463 5.230690 12 1 0 -2.900828 0.996822 4.623423 13 7 0 0.080522 0.013667 5.730171 14 6 0 -0.501385 0.894437 6.443355 15 6 0 -0.439320 0.812073 7.902827 16 7 0 -1.033876 1.684308 8.616067 17 6 0 -1.015774 1.604655 10.025441 18 6 0 -0.602998 2.758959 10.723544 19 6 0 -0.610266 2.743033 12.113651 20 6 0 -1.048890 1.632913 12.838216 21 6 0 -1.493267 0.524508 12.123438 22 6 0 -1.482364 0.476071 10.727154 23 6 0 -2.024773 -0.753437 10.034884 24 1 0 -2.586483 -0.500179 9.134064 25 1 0 -1.231371 -1.443717 9.736956 26 1 0 -2.689646 -1.296976 10.707217 27 1 0 -1.872357 -0.336024 12.665476 28 6 0 -1.036612 1.638682 14.346174 29 1 0 -1.685578 0.861153 14.751992 30 1 0 -0.027686 1.460264 14.731444 31 1 0 -1.366731 2.601174 14.743245 32 1 0 -0.276174 3.627797 12.646418 33 6 0 -0.136465 3.979466 9.973595 34 1 0 0.026483 4.813130 10.657394 35 1 0 0.800355 3.791161 9.441577 36 1 0 -0.867757 4.282043 9.220205 37 1 0 0.147660 -0.012060 8.317625 38 1 0 -1.048421 1.745522 6.028379 39 6 0 2.536395 -0.018920 4.357727 40 1 0 2.547853 -0.807193 5.114319 41 1 0 3.366252 -0.182706 3.669511 42 1 0 2.715689 0.922463 4.884780 43 1 0 2.141664 -0.027856 1.687281 44 1 0 -0.964224 -0.307826 -0.398207 45 1 0 0.212003 1.005335 -0.390267 46 1 0 0.768674 -0.663468 -0.398588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508019 0.000000 3 C 2.526959 1.396335 0.000000 4 C 3.816607 2.436932 1.390217 0.000000 5 C 4.320917 2.813112 2.412666 1.410726 0.000000 6 C 3.827227 2.445970 2.796792 2.446400 1.408478 7 C 2.527939 1.391741 2.387811 2.782994 2.407552 8 H 2.724459 2.141179 3.373125 3.867983 3.386703 9 C 5.028511 3.808633 4.306669 3.851314 2.564911 10 H 4.959094 3.977120 4.756421 4.561247 3.418498 11 H 5.843194 4.542578 4.827193 4.133115 2.773447 12 H 5.548334 4.372273 4.854207 4.362418 3.069573 13 N 5.730289 4.222489 3.678782 2.404576 1.411739 14 C 6.523554 5.040181 4.635608 3.431267 2.337943 15 C 7.955810 6.460601 5.965016 4.669773 3.687865 16 N 8.838788 7.377116 6.976779 5.739129 4.709825 17 C 10.202814 8.726048 8.266278 6.976795 5.998731 18 C 11.087747 9.637773 9.115761 7.839914 6.976795 19 C 12.434004 10.970884 10.420832 9.115761 8.266278 20 C 12.983262 11.494707 10.970884 9.637773 8.726048 21 C 12.225959 10.732463 10.271075 8.946838 7.958795 22 C 10.839227 9.349411 8.927322 7.624279 6.589963 23 C 10.265155 8.796350 8.481731 7.234706 6.117173 24 H 9.506798 8.068407 7.893306 6.725741 5.494320 25 H 9.920644 8.444946 8.024926 6.752527 5.753668 26 H 11.116441 9.671899 9.419755 8.204000 7.061842 27 H 12.807550 11.318326 10.887350 9.571281 8.561873 28 C 14.475838 12.983262 12.434004 11.087747 10.202814 29 H 14.872488 13.378212 12.883308 11.542487 10.597768 30 H 14.802799 13.303250 12.650837 11.280789 10.504932 31 H 15.032197 13.556913 13.040776 11.717350 10.816146 32 H 13.157749 11.716704 11.133738 9.846499 9.064183 33 C 10.736997 9.354225 8.813865 7.622075 6.883087 34 H 11.691612 10.337074 9.781418 8.612067 7.924308 35 H 10.203466 8.828021 8.162906 6.962583 6.388709 36 H 10.200875 8.862803 8.459815 7.355862 6.529592 37 H 8.318489 6.810768 6.182033 4.823901 3.999676 38 H 6.361671 4.957158 4.751295 3.745728 2.623735 39 C 5.040732 3.813776 2.516564 1.506557 2.532902 40 H 5.769873 4.487840 3.287382 2.156365 2.799771 41 H 4.981404 4.003273 2.609873 2.149474 3.432196 42 H 5.662393 4.428872 3.198188 2.162933 2.901729 43 H 2.724705 2.147891 1.085479 2.135214 3.392584 44 H 1.091053 2.159519 3.414471 4.582798 4.831326 45 H 1.094622 2.158003 2.972833 4.252159 4.810783 46 H 1.092261 2.160483 2.739914 4.094653 4.834656 6 7 8 9 10 6 C 0.000000 7 C 1.397166 0.000000 8 H 2.137448 1.085370 0.000000 9 C 1.511666 2.505534 2.667861 0.000000 10 H 2.145139 2.599000 2.329414 1.090653 0.000000 11 H 2.170272 3.343869 3.606632 1.091391 1.766448 12 H 2.174644 3.104480 3.195948 1.093039 1.757699 13 N 2.473392 3.722610 4.602445 2.989568 4.000317 14 C 3.029466 4.359708 5.104366 3.083853 4.168532 15 C 4.414554 5.777890 6.489098 4.235006 5.269848 16 N 5.256070 6.603910 7.213493 4.852965 5.844879 17 C 6.589963 7.958795 8.561873 6.117173 7.061842 18 C 7.624279 8.946838 9.571281 7.234706 8.204000 19 C 8.927322 10.271075 10.887350 8.481731 9.419755 20 C 9.349411 10.732463 11.318326 8.796350 9.671899 21 C 8.514662 9.911149 10.463019 7.885875 8.706903 22 C 7.118395 8.514662 9.069930 6.506998 7.353945 23 C 6.506998 7.885875 8.373045 5.781872 6.511809 24 H 5.699827 7.061994 7.468809 4.832742 5.521713 25 H 6.287985 7.645556 8.216377 5.754545 6.505279 26 H 7.353945 8.706903 9.119397 6.511809 7.128407 27 H 9.069930 10.463019 10.978632 8.373045 9.119397 28 C 10.839227 12.225959 12.807550 10.265155 11.116441 29 H 11.164973 12.560424 13.095241 10.496319 11.282108 30 H 11.258244 12.638510 13.288951 10.806489 11.699332 31 H 11.408236 12.780015 13.332368 10.801331 11.649043 32 H 9.752273 11.064863 11.693079 9.357784 10.310745 33 C 7.547519 8.765829 9.410438 7.319418 8.322317 34 H 8.587979 9.776704 10.411240 8.361031 9.351193 35 H 7.208069 8.382831 9.119934 7.197513 8.248899 36 H 7.028039 8.199502 8.762433 6.717422 7.678007 37 H 4.886542 6.232054 7.004481 4.821839 5.817382 38 H 2.949760 4.179086 4.805126 2.866720 3.925744 39 C 3.827933 4.289460 5.374290 5.096060 5.907433 40 H 4.139331 4.789478 5.848560 5.230530 6.054415 41 H 4.592555 4.780293 5.843951 5.965051 6.686795 42 H 4.225321 4.808753 5.879674 5.383933 6.298499 43 H 3.882247 3.374200 4.273176 5.391931 5.817106 44 H 4.048321 2.656993 2.412812 4.997305 4.693173 45 H 4.372535 3.134528 3.301164 5.562959 5.557230 46 H 4.545154 3.345437 3.633168 5.818514 5.764998 11 12 13 14 15 11 H 0.000000 12 H 1.757859 0.000000 13 N 2.729632 3.328653 0.000000 14 C 2.801475 3.013298 1.273971 0.000000 15 C 3.678655 4.104589 2.372366 1.463111 0.000000 16 N 4.354703 4.460869 3.515867 2.372366 1.273971 17 C 5.494320 5.753668 4.709825 3.687865 2.337943 18 C 6.725741 6.752527 5.739129 4.669773 3.431267 19 C 7.893306 8.024926 6.976779 5.965016 4.635608 20 C 8.068407 8.444946 7.377116 6.460601 5.040181 21 C 7.061994 7.645556 6.603910 5.777890 4.359708 22 C 5.699827 6.287985 5.256070 4.414554 3.029466 23 C 4.832742 5.754545 4.852965 4.235006 3.083853 24 H 3.905348 4.762952 4.354703 3.678655 2.801475 25 H 4.762952 5.906906 4.460869 4.104589 3.013298 26 H 5.521713 6.505279 5.844879 5.269848 4.168532 27 H 7.468809 8.216377 7.213493 6.489098 5.104366 28 C 9.506798 9.920644 8.838788 7.955810 6.523554 29 H 9.671242 10.202115 9.232042 8.392667 6.961798 30 H 10.040467 10.518641 9.117416 8.320876 6.871652 31 H 10.107185 10.360415 9.488163 8.517626 7.131079 32 H 8.833631 8.841905 7.811763 6.782327 5.518747 33 C 7.020604 6.720283 5.812167 4.702463 3.796337 34 H 8.086852 7.716357 6.878611 5.778661 4.879863 35 H 6.942144 6.687429 5.344357 4.367479 3.574844 36 H 6.527941 6.004704 5.594515 4.395566 3.736273 37 H 4.129659 4.894716 2.588452 2.180799 1.093525 38 H 2.894887 2.442513 2.088722 1.093525 2.180799 39 C 5.174419 5.537664 2.813534 3.796337 4.702463 40 H 5.082430 5.760519 2.672229 3.736273 4.395566 41 H 6.113867 6.448064 3.883414 4.879863 5.778661 42 H 5.475476 5.623087 2.912851 3.574844 4.367479 43 H 5.891888 5.924325 4.538170 5.518747 6.782327 44 H 5.850296 5.537988 6.225100 6.961798 8.392667 45 H 6.459214 5.901430 6.201649 6.871652 8.320876 46 H 6.524500 6.437577 6.204333 7.131079 8.517626 16 17 18 19 20 16 N 0.000000 17 C 1.411739 0.000000 18 C 2.404576 1.410726 0.000000 19 C 3.678782 2.412666 1.390217 0.000000 20 C 4.222489 2.813112 2.436932 1.396335 0.000000 21 C 3.722610 2.407552 2.782994 2.387811 1.391741 22 C 2.473392 1.408478 2.446400 2.796792 2.445970 23 C 2.989568 2.564911 3.851314 4.306669 3.808633 24 H 2.729632 2.773447 4.133115 4.827193 4.542578 25 H 3.328653 3.069573 4.362418 4.854207 4.372273 26 H 4.000317 3.418498 4.561247 4.756421 3.977120 27 H 4.602445 3.386703 3.867983 3.373125 2.141179 28 C 5.730289 4.320917 3.816607 2.526959 1.508019 29 H 6.225100 4.831326 4.582798 3.414471 2.159519 30 H 6.201649 4.810783 4.252159 2.972833 2.158003 31 H 6.204333 4.834656 4.094653 2.739914 2.160483 32 H 4.538170 3.392584 2.135214 1.085479 2.147891 33 C 2.813534 2.532902 1.506557 2.516564 3.813776 34 H 3.883414 3.432196 2.149474 2.609873 4.003273 35 H 2.912851 2.901729 2.162933 3.198188 4.428872 36 H 2.672229 2.799771 2.156365 3.287382 4.487840 37 H 2.088722 2.623735 3.745728 4.751295 4.957158 38 H 2.588452 3.999676 4.823901 6.182033 6.810768 39 C 5.812167 6.883087 7.622075 8.813865 9.354225 40 H 5.594515 6.529592 7.355862 8.459815 8.862803 41 H 6.878611 7.924308 8.612067 9.781418 10.337074 42 H 5.344357 6.388709 6.962583 8.162906 8.828021 43 H 7.811763 9.064183 9.846499 11.133738 11.716704 44 H 9.232042 10.597768 11.542487 12.883308 13.378212 45 H 9.117416 10.504932 11.280789 12.650837 13.303250 46 H 9.488163 10.816146 11.717350 13.040776 13.556913 21 22 23 24 25 21 C 0.000000 22 C 1.397166 0.000000 23 C 2.505534 1.511666 0.000000 24 H 3.343869 2.170272 1.091391 0.000000 25 H 3.104480 2.174644 1.093039 1.757859 0.000000 26 H 2.599000 2.145139 1.090653 1.766448 1.757699 27 H 1.085370 2.137448 2.667861 3.606632 3.195948 28 C 2.527939 3.827227 5.028511 5.843194 5.548334 29 H 2.656993 4.048321 4.997305 5.850296 5.537988 30 H 3.134528 4.372535 5.562959 6.459214 5.901430 31 H 3.345437 4.545154 5.818514 6.524500 6.437577 32 H 3.374200 3.882247 5.391931 5.891888 5.924325 33 C 4.289460 3.827933 5.096060 5.174419 5.537664 34 H 4.780293 4.592555 5.965051 6.113867 6.448064 35 H 4.808753 4.225321 5.383933 5.475476 5.623087 36 H 4.789478 4.139331 5.230530 5.082430 5.760519 37 H 4.179086 2.949760 2.866720 2.894887 2.442513 38 H 6.232054 4.886542 4.821839 4.129659 4.894716 39 C 8.765829 7.547519 7.319418 7.020604 6.720283 40 H 8.199502 7.028039 6.717422 6.527941 6.004704 41 H 9.776704 8.587979 8.361031 8.086852 7.716357 42 H 8.382831 7.208069 7.197513 6.942144 6.687429 43 H 11.064863 9.752273 9.357784 8.833631 8.841905 44 H 12.560424 11.164973 10.496319 9.671242 10.202115 45 H 12.638510 11.258244 10.806489 10.040467 10.518641 46 H 12.780015 11.408236 10.801331 10.107185 10.360415 26 27 28 29 30 26 H 0.000000 27 H 2.329414 0.000000 28 C 4.959094 2.724459 0.000000 29 H 4.693173 2.412812 1.091053 0.000000 30 H 5.557230 3.301164 1.094622 1.762942 0.000000 31 H 5.764998 3.633168 1.092261 1.769015 1.759220 32 H 5.817106 4.273176 2.724705 3.751557 3.017827 33 C 5.907433 5.374290 5.040732 5.912419 5.384732 34 H 6.686795 5.843951 4.981404 5.942643 5.276602 35 H 6.298499 5.879674 5.662393 6.554794 5.839643 36 H 6.054415 5.848560 5.769873 6.555302 6.248353 37 H 3.925744 4.805126 6.361671 6.747173 6.582975 38 H 5.817382 7.004481 8.318489 8.791444 8.767360 39 C 8.322317 9.410438 10.736997 11.253459 10.787795 40 H 7.678007 8.762433 10.200875 10.657864 10.210968 41 H 9.351193 10.411240 11.691612 12.224238 11.686938 42 H 8.248899 9.119934 10.203466 10.804480 10.235826 43 H 10.310745 11.693079 13.157749 13.642756 13.306794 44 H 11.282108 13.095241 14.872488 15.212343 15.261376 45 H 11.699332 13.288951 14.802799 15.261376 15.130451 46 H 11.649043 13.332368 15.032197 15.423614 15.299094 31 32 33 34 35 31 H 0.000000 32 H 2.576811 0.000000 33 C 5.114959 2.699476 0.000000 34 H 4.850564 2.335130 1.090472 0.000000 35 H 5.849788 3.384761 1.093679 1.766779 0.000000 36 H 5.794676 3.537929 1.092674 1.774043 1.752874 37 H 7.100068 5.671564 4.330732 5.363922 4.019175 38 H 8.762554 6.923710 4.624596 5.656272 4.387771 39 C 11.399924 9.482167 7.393865 8.326714 6.586052 40 H 10.938791 9.185684 7.330091 8.286798 6.551624 41 H 12.360368 10.410190 8.326714 9.216449 7.462720 42 H 10.801554 8.747177 6.586052 7.462720 5.715097 43 H 13.772394 11.803068 9.482167 10.410190 8.747177 44 H 15.423614 13.642756 11.253459 12.224238 10.804480 45 H 15.299094 13.306794 10.787795 11.686938 10.235826 46 H 15.636270 13.772394 11.399924 12.360368 10.801554 36 37 38 39 40 36 H 0.000000 37 H 4.503892 0.000000 38 H 4.080972 3.124155 0.000000 39 C 7.330091 4.624596 4.330732 0.000000 40 H 7.377331 4.080972 4.503892 1.092674 0.000000 41 H 8.286798 5.656272 5.363922 1.090472 1.774043 42 H 6.551624 4.387771 4.019175 1.093679 1.752874 43 H 9.185684 6.923710 5.671564 2.699476 3.537929 44 H 10.657864 8.791444 6.747173 5.912419 6.555302 45 H 10.210968 8.767360 6.582975 5.384732 6.248353 46 H 10.938791 8.762554 7.100068 5.114959 5.794676 41 42 43 44 45 41 H 0.000000 42 H 1.766779 0.000000 43 H 2.335130 3.384761 0.000000 44 H 5.942643 6.554794 3.751557 0.000000 45 H 5.276602 5.839643 3.017827 1.762942 0.000000 46 H 4.850564 5.849788 2.576811 1.769015 1.759220 46 46 H 0.000000 Stoichiometry C20H24N2 Framework group C2[X(C20H24N2)] Deg. of freedom 67 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015496 7.237902 -0.000500 2 6 0 -0.216001 5.743293 0.007344 3 6 0 -0.979904 5.117443 -0.979832 4 6 0 -1.171877 3.740690 -0.999891 5 6 0 -0.544546 2.949519 -0.014675 6 6 0 0.216001 3.552637 1.005927 7 6 0 0.353898 4.942922 0.993023 8 1 0 0.921786 5.411368 1.790576 9 6 0 0.833950 2.768039 2.140686 10 1 0 1.000013 3.421040 2.998320 11 1 0 0.195698 1.942843 2.461340 12 1 0 1.802018 2.340003 1.867985 13 7 0 -0.805482 1.562540 -0.049417 14 6 0 0.147074 0.716619 -0.057047 15 6 0 -0.147074 -0.716619 -0.057047 16 7 0 0.805482 -1.562540 -0.049417 17 6 0 0.544546 -2.949519 -0.014675 18 6 0 1.171877 -3.740690 -0.999891 19 6 0 0.979904 -5.117443 -0.979832 20 6 0 0.216001 -5.743293 0.007344 21 6 0 -0.353898 -4.942922 0.993023 22 6 0 -0.216001 -3.552637 1.005927 23 6 0 -0.833950 -2.768039 2.140686 24 1 0 -0.195698 -1.942843 2.461340 25 1 0 -1.802018 -2.340003 1.867985 26 1 0 -1.000013 -3.421040 2.998320 27 1 0 -0.921786 -5.411368 1.790576 28 6 0 0.015496 -7.237902 -0.000500 29 1 0 -0.316539 -7.599582 0.973839 30 1 0 -0.741579 -7.528791 -0.735632 31 1 0 0.937074 -7.761773 -0.263723 32 1 0 1.451232 -5.720317 -1.749675 33 6 0 2.014315 -3.099975 -2.072036 34 1 0 2.518752 -3.858966 -2.670872 35 1 0 1.409833 -2.485549 -2.745250 36 1 0 2.767776 -2.438374 -1.637850 37 1 0 -1.204350 -0.994800 -0.081140 38 1 0 1.204350 0.994800 -0.081140 39 6 0 -2.014315 3.099975 -2.072036 40 1 0 -2.767776 2.438374 -1.637850 41 1 0 -2.518752 3.858966 -2.670872 42 1 0 -1.409833 2.485549 -2.745250 43 1 0 -1.451232 5.720317 -1.749675 44 1 0 0.316539 7.599582 0.973839 45 1 0 0.741579 7.528791 -0.735632 46 1 0 -0.937074 7.761773 -0.263723 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8157252 0.0929634 0.0900956 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 391 symmetry adapted cartesian basis functions of A symmetry. There are 391 symmetry adapted cartesian basis functions of B symmetry. There are 369 symmetry adapted basis functions of A symmetry. There are 369 symmetry adapted basis functions of B symmetry. 738 basis functions, 1116 primitive gaussians, 782 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1617.3691702053 Hartrees. NAtoms= 46 NActive= 46 NUniq= 23 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 738 RedAO= T EigKep= 1.33D-06 NBF= 369 369 NBsUse= 734 1.00D-06 EigRej= 7.29D-07 NBFU= 367 367 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262326/Gau-34787.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000003 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) Virtual (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32393388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2554. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1953 961. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3115 2250. Error on total polarization charges = 0.02259 SCF Done: E(RB3LYP) = -886.345188855 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0045 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002263 0.000001060 -0.000000468 2 6 0.000011177 0.000000600 -0.000000033 3 6 -0.000004972 0.000003998 -0.000008998 4 6 -0.000005243 0.000000009 0.000006935 5 6 0.000010280 -0.000003667 0.000011016 6 6 -0.000006570 -0.000000624 -0.000012595 7 6 -0.000004888 -0.000004091 0.000010414 8 1 0.000000883 0.000000375 -0.000000761 9 6 0.000000015 0.000004210 -0.000000488 10 1 0.000000377 0.000001282 -0.000000302 11 1 0.000000747 -0.000002283 0.000000787 12 1 -0.000000141 -0.000001874 0.000001823 13 7 0.000003929 0.000004124 -0.000009743 14 6 -0.000013280 -0.000005411 0.000004669 15 6 -0.000010017 -0.000010308 -0.000004565 16 7 0.000005354 0.000002140 0.000009702 17 6 0.000000380 0.000010860 -0.000011064 18 6 -0.000001997 -0.000004894 -0.000006903 19 6 0.000001901 -0.000006070 0.000009011 20 6 0.000004741 0.000010140 -0.000000038 21 6 -0.000005686 -0.000003044 -0.000010367 22 6 -0.000002960 -0.000005807 0.000012638 23 6 0.000003912 -0.000001560 0.000000471 24 1 -0.000001843 0.000001544 -0.000000783 25 1 -0.000001801 0.000000563 -0.000001814 26 1 0.000001332 -0.000000129 0.000000295 27 1 0.000000682 0.000000681 0.000000754 28 6 0.000000139 -0.000002493 0.000000478 29 1 0.000002146 -0.000002692 -0.000000414 30 1 -0.000002582 0.000002669 -0.000001010 31 1 -0.000000878 0.000002193 0.000000875 32 1 0.000000527 0.000001116 -0.000000383 33 6 -0.000002857 0.000002334 0.000000588 34 1 -0.000000378 0.000000460 0.000000181 35 1 0.000002004 0.000000325 0.000001183 36 1 0.000001760 -0.000002128 -0.000000472 37 1 0.000006287 0.000003848 0.000000130 38 1 0.000005921 0.000004389 -0.000000185 39 6 0.000001092 -0.000003525 -0.000000580 40 1 -0.000001312 0.000002430 0.000000470 41 1 0.000000284 -0.000000524 -0.000000181 42 1 0.000001044 0.000001732 -0.000001197 43 1 0.000001235 0.000000073 0.000000375 44 1 -0.000001691 0.000002999 0.000000412 45 1 0.000001514 -0.000003390 0.000001015 46 1 0.000001699 -0.000001639 -0.000000878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013280 RMS 0.000004548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008584 RMS 0.000002197 Search for a local minimum. Step number 5 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.70D-08 DEPred=-2.89D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 2.45D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00279 0.00612 0.00633 0.00660 0.00672 Eigenvalues --- 0.00681 0.01252 0.01448 0.01449 0.01520 Eigenvalues --- 0.01532 0.01535 0.01550 0.01553 0.01789 Eigenvalues --- 0.01917 0.01934 0.02002 0.02025 0.02101 Eigenvalues --- 0.02118 0.02153 0.02157 0.02161 0.02171 Eigenvalues --- 0.02172 0.02185 0.02206 0.03288 0.03360 Eigenvalues --- 0.04043 0.06475 0.06951 0.06991 0.07076 Eigenvalues --- 0.07138 0.07149 0.07168 0.07172 0.07173 Eigenvalues --- 0.07173 0.07182 0.07187 0.15651 0.15994 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16027 Eigenvalues --- 0.16087 0.16165 0.21976 0.22000 0.23421 Eigenvalues --- 0.23432 0.23478 0.23480 0.24160 0.24874 Eigenvalues --- 0.24901 0.24955 0.24970 0.24976 0.24995 Eigenvalues --- 0.24996 0.25000 0.25000 0.25044 0.31149 Eigenvalues --- 0.31185 0.31465 0.31551 0.31703 0.31712 Eigenvalues --- 0.33387 0.33405 0.34073 0.34391 0.34401 Eigenvalues --- 0.34463 0.34473 0.34476 0.34504 0.34516 Eigenvalues --- 0.34595 0.34655 0.34676 0.34690 0.34737 Eigenvalues --- 0.34738 0.34747 0.34759 0.34759 0.34871 Eigenvalues --- 0.35219 0.35351 0.35356 0.35358 0.35454 Eigenvalues --- 0.36794 0.41333 0.41524 0.41887 0.42156 Eigenvalues --- 0.43153 0.43708 0.44728 0.45141 0.45595 Eigenvalues --- 0.45893 0.46508 0.46769 0.47023 0.49500 Eigenvalues --- 0.74995 0.75667 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-4.66261325D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.98997 -0.63543 -0.22630 -0.12849 0.00025 Iteration 1 RMS(Cart)= 0.00043313 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.45D-10 for atom 45. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84974 -0.00000 0.00003 -0.00002 0.00001 2.84975 R2 2.06179 0.00000 -0.00006 0.00005 -0.00001 2.06178 R3 2.06854 -0.00000 0.00015 -0.00013 0.00002 2.06856 R4 2.06408 0.00000 -0.00010 0.00008 -0.00002 2.06406 R5 2.63869 -0.00001 -0.00005 0.00001 -0.00004 2.63865 R6 2.63001 0.00001 0.00006 -0.00002 0.00004 2.63005 R7 2.62713 0.00001 0.00005 -0.00001 0.00004 2.62717 R8 2.05126 0.00000 -0.00002 0.00002 -0.00000 2.05126 R9 2.66589 -0.00000 -0.00004 0.00001 -0.00003 2.66586 R10 2.84698 0.00000 0.00000 0.00000 0.00001 2.84699 R11 2.66164 0.00001 0.00006 -0.00000 0.00005 2.66169 R12 2.66780 -0.00001 -0.00003 -0.00001 -0.00004 2.66776 R13 2.64026 -0.00001 -0.00005 0.00001 -0.00005 2.64021 R14 2.85664 -0.00000 0.00000 -0.00000 0.00000 2.85664 R15 2.05105 -0.00000 -0.00000 -0.00000 -0.00000 2.05105 R16 2.06104 -0.00000 -0.00001 0.00000 -0.00000 2.06103 R17 2.06243 0.00000 0.00002 -0.00001 0.00001 2.06244 R18 2.06554 -0.00000 -0.00001 0.00000 -0.00001 2.06553 R19 2.40746 0.00000 0.00001 0.00001 0.00001 2.40747 R20 2.76488 -0.00000 -0.00005 0.00002 -0.00002 2.76486 R21 2.06646 0.00000 -0.00008 0.00005 -0.00002 2.06644 R22 2.40746 0.00000 0.00001 0.00001 0.00001 2.40747 R23 2.06646 0.00000 -0.00008 0.00005 -0.00002 2.06644 R24 2.66780 -0.00001 -0.00003 -0.00001 -0.00004 2.66776 R25 2.66589 -0.00000 -0.00004 0.00001 -0.00003 2.66586 R26 2.66164 0.00001 0.00006 -0.00000 0.00005 2.66169 R27 2.62713 0.00001 0.00005 -0.00001 0.00004 2.62717 R28 2.84698 0.00000 0.00000 0.00000 0.00001 2.84699 R29 2.63869 -0.00001 -0.00005 0.00001 -0.00004 2.63865 R30 2.05126 0.00000 -0.00002 0.00002 -0.00000 2.05126 R31 2.63001 0.00001 0.00006 -0.00002 0.00004 2.63005 R32 2.84974 -0.00000 0.00003 -0.00002 0.00001 2.84975 R33 2.64026 -0.00001 -0.00005 0.00001 -0.00005 2.64021 R34 2.05105 -0.00000 -0.00000 -0.00000 -0.00000 2.05105 R35 2.85664 -0.00000 0.00000 -0.00000 0.00000 2.85664 R36 2.06243 0.00000 0.00002 -0.00001 0.00001 2.06244 R37 2.06554 -0.00000 -0.00001 0.00000 -0.00001 2.06553 R38 2.06104 -0.00000 -0.00001 0.00000 -0.00000 2.06103 R39 2.06179 0.00000 -0.00006 0.00005 -0.00001 2.06178 R40 2.06854 -0.00000 0.00015 -0.00013 0.00002 2.06856 R41 2.06408 0.00000 -0.00010 0.00008 -0.00002 2.06406 R42 2.06069 0.00000 -0.00001 0.00001 -0.00000 2.06069 R43 2.06675 0.00000 0.00000 0.00001 0.00001 2.06676 R44 2.06485 -0.00000 -0.00000 -0.00001 -0.00001 2.06485 R45 2.06485 -0.00000 -0.00000 -0.00001 -0.00001 2.06485 R46 2.06069 0.00000 -0.00001 0.00001 -0.00000 2.06069 R47 2.06675 0.00000 0.00000 0.00001 0.00001 2.06676 A1 1.94375 -0.00000 -0.00001 0.00000 -0.00001 1.94374 A2 1.93781 -0.00000 -0.00001 0.00001 -0.00001 1.93781 A3 1.94381 0.00000 0.00001 -0.00001 0.00000 1.94382 A4 1.87672 -0.00000 0.00012 -0.00007 0.00005 1.87677 A5 1.88913 0.00000 -0.00016 0.00011 -0.00005 1.88908 A6 1.86947 -0.00000 0.00005 -0.00004 0.00001 1.86948 A7 2.10980 0.00000 0.00004 -0.00001 0.00003 2.10983 A8 2.11672 -0.00000 -0.00003 0.00001 -0.00003 2.11670 A9 2.05665 0.00000 -0.00001 0.00001 -0.00000 2.05665 A10 2.12894 -0.00000 -0.00000 -0.00000 -0.00000 2.12894 A11 2.08290 0.00000 0.00002 -0.00000 0.00002 2.08292 A12 2.07125 -0.00000 -0.00003 0.00001 -0.00002 2.07124 A13 2.07591 0.00000 0.00001 -0.00000 0.00001 2.07593 A14 2.10441 -0.00000 -0.00004 0.00001 -0.00003 2.10438 A15 2.10267 0.00000 0.00003 -0.00001 0.00002 2.10269 A16 2.10137 -0.00000 -0.00002 0.00000 -0.00001 2.10135 A17 2.03937 0.00000 0.00002 -0.00001 0.00001 2.03938 A18 2.13925 -0.00000 -0.00000 0.00001 0.00000 2.13926 A19 2.06315 0.00000 0.00000 -0.00000 0.00000 2.06315 A20 2.14412 -0.00000 -0.00006 0.00003 -0.00003 2.14409 A21 2.07494 0.00000 0.00005 -0.00002 0.00003 2.07497 A22 2.13931 0.00000 0.00001 -0.00000 0.00001 2.13932 A23 2.07884 -0.00000 -0.00003 0.00001 -0.00002 2.07882 A24 2.06500 0.00000 0.00002 -0.00000 0.00002 2.06502 A25 1.91960 -0.00000 -0.00001 0.00000 -0.00001 1.91959 A26 1.95403 -0.00000 -0.00006 0.00002 -0.00005 1.95399 A27 1.95845 0.00000 0.00007 -0.00002 0.00006 1.95851 A28 1.88673 0.00000 0.00001 -0.00001 0.00000 1.88673 A29 1.87108 -0.00000 0.00001 -0.00000 0.00000 1.87109 A30 1.87042 -0.00000 -0.00002 0.00001 -0.00001 1.87040 A31 2.11099 0.00000 0.00007 -0.00002 0.00005 2.11105 A32 2.09454 -0.00000 -0.00003 0.00002 -0.00001 2.09453 A33 2.15812 0.00000 0.00000 -0.00001 -0.00000 2.15812 A34 2.03038 0.00000 0.00003 -0.00002 0.00001 2.03039 A35 2.09454 -0.00000 -0.00003 0.00002 -0.00001 2.09453 A36 2.03038 0.00000 0.00003 -0.00002 0.00001 2.03039 A37 2.15812 0.00000 0.00000 -0.00001 -0.00000 2.15812 A38 2.11099 0.00000 0.00007 -0.00002 0.00005 2.11105 A39 2.03937 0.00000 0.00002 -0.00001 0.00001 2.03938 A40 2.13925 -0.00000 -0.00000 0.00001 0.00000 2.13926 A41 2.10137 -0.00000 -0.00002 0.00000 -0.00001 2.10135 A42 2.07591 0.00000 0.00001 -0.00000 0.00001 2.07593 A43 2.10267 0.00000 0.00003 -0.00001 0.00002 2.10269 A44 2.10441 -0.00000 -0.00004 0.00001 -0.00003 2.10438 A45 2.12894 -0.00000 -0.00000 -0.00000 -0.00000 2.12894 A46 2.07125 -0.00000 -0.00003 0.00001 -0.00002 2.07124 A47 2.08290 0.00000 0.00002 -0.00000 0.00002 2.08292 A48 2.05665 0.00000 -0.00001 0.00001 -0.00000 2.05665 A49 2.10980 0.00000 0.00004 -0.00001 0.00003 2.10983 A50 2.11672 -0.00000 -0.00003 0.00001 -0.00003 2.11670 A51 2.13931 0.00000 0.00001 -0.00000 0.00001 2.13932 A52 2.07884 -0.00000 -0.00003 0.00001 -0.00002 2.07882 A53 2.06500 0.00000 0.00002 -0.00000 0.00002 2.06502 A54 2.06315 0.00000 0.00000 -0.00000 0.00000 2.06315 A55 2.14412 -0.00000 -0.00006 0.00003 -0.00003 2.14409 A56 2.07494 0.00000 0.00005 -0.00002 0.00003 2.07497 A57 1.95403 -0.00000 -0.00006 0.00002 -0.00005 1.95399 A58 1.95845 0.00000 0.00007 -0.00002 0.00006 1.95851 A59 1.91960 -0.00000 -0.00001 0.00000 -0.00001 1.91959 A60 1.87042 -0.00000 -0.00002 0.00001 -0.00001 1.87040 A61 1.88673 0.00000 0.00001 -0.00001 0.00000 1.88673 A62 1.87108 -0.00000 0.00001 -0.00000 0.00000 1.87109 A63 1.94375 -0.00000 -0.00001 0.00000 -0.00001 1.94374 A64 1.93781 -0.00000 -0.00001 0.00001 -0.00001 1.93781 A65 1.94381 0.00000 0.00001 -0.00001 0.00000 1.94382 A66 1.87672 -0.00000 0.00012 -0.00007 0.00005 1.87677 A67 1.88913 0.00000 -0.00016 0.00011 -0.00005 1.88908 A68 1.86947 -0.00000 0.00005 -0.00004 0.00001 1.86948 A69 1.93207 0.00000 -0.00003 0.00002 -0.00001 1.93207 A70 1.94757 -0.00000 -0.00004 0.00003 -0.00001 1.94756 A71 1.93939 -0.00000 0.00004 -0.00004 -0.00000 1.93939 A72 1.88459 -0.00000 0.00000 -0.00001 -0.00001 1.88458 A73 1.89723 0.00000 0.00002 0.00000 0.00003 1.89725 A74 1.86038 0.00000 0.00001 -0.00000 0.00000 1.86038 A75 1.93939 -0.00000 0.00004 -0.00004 -0.00000 1.93939 A76 1.93207 0.00000 -0.00003 0.00002 -0.00001 1.93207 A77 1.94757 -0.00000 -0.00004 0.00003 -0.00001 1.94756 A78 1.89723 0.00000 0.00002 0.00000 0.00003 1.89725 A79 1.86038 0.00000 0.00001 -0.00000 0.00000 1.86038 A80 1.88459 -0.00000 0.00000 -0.00001 -0.00001 1.88458 D1 2.82457 0.00000 0.00028 0.00021 0.00049 2.82506 D2 -0.31943 0.00000 0.00037 0.00016 0.00053 -0.31890 D3 -1.36780 0.00000 0.00042 0.00013 0.00054 -1.36726 D4 1.77138 0.00000 0.00050 0.00008 0.00058 1.77196 D5 0.71390 0.00000 0.00048 0.00008 0.00056 0.71446 D6 -2.43010 0.00000 0.00057 0.00003 0.00059 -2.42950 D7 3.13364 0.00000 0.00013 -0.00009 0.00004 3.13368 D8 -0.02241 0.00000 0.00001 0.00003 0.00004 -0.02238 D9 -0.00563 0.00000 0.00004 -0.00004 0.00001 -0.00562 D10 3.12151 0.00000 -0.00008 0.00008 0.00000 3.12151 D11 -3.11051 -0.00000 -0.00012 0.00009 -0.00003 -3.11054 D12 0.04055 -0.00000 -0.00012 0.00006 -0.00005 0.04050 D13 0.02875 -0.00000 -0.00003 0.00004 0.00000 0.02875 D14 -3.10338 -0.00000 -0.00003 0.00001 -0.00002 -3.10339 D15 -0.03186 0.00000 -0.00004 0.00003 -0.00001 -0.03187 D16 3.13035 0.00000 -0.00015 0.00017 0.00003 3.13038 D17 3.12410 0.00000 0.00008 -0.00009 -0.00001 3.12409 D18 0.00312 0.00000 -0.00003 0.00006 0.00003 0.00315 D19 0.04764 -0.00000 0.00003 -0.00002 0.00001 0.04765 D20 3.10554 -0.00000 -0.00002 0.00003 0.00001 3.10555 D21 -3.11455 -0.00000 0.00014 -0.00016 -0.00003 -3.11458 D22 -0.05665 -0.00000 0.00008 -0.00011 -0.00003 -0.05668 D23 -2.25212 -0.00000 -0.00043 -0.00011 -0.00054 -2.25266 D24 -0.14215 -0.00000 -0.00039 -0.00013 -0.00051 -0.14267 D25 1.95729 -0.00000 -0.00043 -0.00010 -0.00054 1.95675 D26 0.91041 -0.00000 -0.00053 0.00003 -0.00050 0.90991 D27 3.02038 -0.00000 -0.00050 0.00002 -0.00047 3.01990 D28 -1.16337 -0.00000 -0.00054 0.00004 -0.00050 -1.16386 D29 -0.02575 0.00000 -0.00002 0.00002 -0.00000 -0.02575 D30 3.06781 0.00000 -0.00009 0.00003 -0.00006 3.06775 D31 -3.07872 -0.00000 0.00003 -0.00004 -0.00000 -3.07873 D32 0.01484 -0.00000 -0.00003 -0.00003 -0.00006 0.01478 D33 2.22964 0.00000 0.00034 -0.00012 0.00022 2.22986 D34 -0.99762 0.00000 0.00029 -0.00007 0.00022 -0.99740 D35 -0.01312 0.00000 0.00002 -0.00003 -0.00000 -0.01312 D36 3.11908 0.00000 0.00002 -0.00000 0.00002 3.11910 D37 -3.10863 0.00000 0.00009 -0.00004 0.00005 -3.10857 D38 0.02357 0.00000 0.00009 -0.00001 0.00007 0.02364 D39 -2.72820 -0.00000 -0.00045 -0.00004 -0.00049 -2.72869 D40 -0.63023 -0.00000 -0.00049 -0.00003 -0.00052 -0.63075 D41 1.47386 -0.00000 -0.00050 -0.00003 -0.00053 1.47333 D42 0.36506 -0.00000 -0.00052 -0.00003 -0.00055 0.36451 D43 2.46303 -0.00000 -0.00056 -0.00002 -0.00058 2.46245 D44 -1.71607 -0.00000 -0.00057 -0.00002 -0.00059 -1.71666 D45 3.11303 0.00000 -0.00031 0.00039 0.00008 3.11311 D46 -0.04759 -0.00000 -0.00005 -0.00005 -0.00009 -0.04768 D47 -3.12776 -0.00001 0.00003 -0.00025 -0.00022 -3.12798 D48 0.03150 0.00000 -0.00021 0.00015 -0.00005 0.03145 D49 0.03150 0.00000 -0.00021 0.00015 -0.00005 0.03145 D50 -3.09242 0.00001 -0.00045 0.00055 0.00011 -3.09231 D51 3.11303 0.00000 -0.00031 0.00039 0.00008 3.11311 D52 -0.04759 -0.00000 -0.00005 -0.00005 -0.00009 -0.04768 D53 2.22964 0.00000 0.00034 -0.00012 0.00022 2.22986 D54 -0.99762 0.00000 0.00029 -0.00007 0.00022 -0.99740 D55 3.10554 -0.00000 -0.00002 0.00003 0.00001 3.10555 D56 -0.05665 -0.00000 0.00008 -0.00011 -0.00003 -0.05668 D57 0.04764 -0.00000 0.00003 -0.00002 0.00001 0.04765 D58 -3.11455 -0.00000 0.00014 -0.00016 -0.00003 -3.11458 D59 -3.07872 -0.00000 0.00003 -0.00004 -0.00000 -3.07873 D60 0.01484 -0.00000 -0.00003 -0.00003 -0.00006 0.01478 D61 -0.02575 0.00000 -0.00002 0.00002 -0.00000 -0.02575 D62 3.06781 0.00000 -0.00009 0.00003 -0.00006 3.06775 D63 -0.03186 0.00000 -0.00004 0.00003 -0.00001 -0.03187 D64 3.12410 0.00000 0.00008 -0.00009 -0.00001 3.12409 D65 3.13035 0.00000 -0.00015 0.00017 0.00003 3.13038 D66 0.00312 0.00000 -0.00003 0.00006 0.00003 0.00315 D67 3.02038 -0.00000 -0.00050 0.00002 -0.00047 3.01990 D68 -1.16337 -0.00000 -0.00054 0.00004 -0.00050 -1.16386 D69 0.91041 -0.00000 -0.00053 0.00003 -0.00050 0.90991 D70 -0.14215 -0.00000 -0.00039 -0.00013 -0.00051 -0.14267 D71 1.95729 -0.00000 -0.00043 -0.00010 -0.00054 1.95675 D72 -2.25212 -0.00000 -0.00043 -0.00011 -0.00054 -2.25266 D73 -0.00563 0.00000 0.00004 -0.00004 0.00001 -0.00562 D74 3.13364 0.00000 0.00013 -0.00009 0.00004 3.13368 D75 3.12151 0.00000 -0.00008 0.00008 0.00000 3.12151 D76 -0.02241 0.00000 0.00001 0.00003 0.00004 -0.02238 D77 0.02875 -0.00000 -0.00003 0.00004 0.00000 0.02875 D78 -3.10338 -0.00000 -0.00003 0.00001 -0.00002 -3.10339 D79 -3.11051 -0.00000 -0.00012 0.00009 -0.00003 -3.11054 D80 0.04055 -0.00000 -0.00012 0.00006 -0.00005 0.04050 D81 2.82457 0.00000 0.00028 0.00021 0.00049 2.82506 D82 -1.36780 0.00000 0.00042 0.00013 0.00054 -1.36726 D83 0.71390 0.00000 0.00048 0.00008 0.00056 0.71446 D84 -0.31943 0.00000 0.00037 0.00016 0.00053 -0.31890 D85 1.77138 0.00000 0.00050 0.00008 0.00058 1.77196 D86 -2.43010 0.00000 0.00057 0.00003 0.00059 -2.42950 D87 -0.01312 0.00000 0.00002 -0.00003 -0.00000 -0.01312 D88 -3.10863 0.00000 0.00009 -0.00004 0.00005 -3.10857 D89 3.11908 0.00000 0.00002 -0.00000 0.00002 3.11910 D90 0.02357 0.00000 0.00009 -0.00001 0.00007 0.02364 D91 -0.63023 -0.00000 -0.00049 -0.00003 -0.00052 -0.63075 D92 1.47386 -0.00000 -0.00050 -0.00003 -0.00053 1.47333 D93 -2.72820 -0.00000 -0.00045 -0.00004 -0.00049 -2.72869 D94 2.46303 -0.00000 -0.00056 -0.00002 -0.00058 2.46245 D95 -1.71607 -0.00000 -0.00057 -0.00002 -0.00059 -1.71666 D96 0.36506 -0.00000 -0.00052 -0.00003 -0.00055 0.36451 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001800 0.001800 YES RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-2.288614D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.508 -DE/DX = 0.0 ! ! R2 R(1,44) 1.0911 -DE/DX = 0.0 ! ! R3 R(1,45) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,46) 1.0923 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3963 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3917 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3902 -DE/DX = 0.0 ! ! R8 R(3,43) 1.0855 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4107 -DE/DX = 0.0 ! ! R10 R(4,39) 1.5066 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4085 -DE/DX = 0.0 ! ! R12 R(5,13) 1.4117 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3972 -DE/DX = 0.0 ! ! R14 R(6,9) 1.5117 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0854 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0907 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0914 -DE/DX = 0.0 ! ! R18 R(9,12) 1.093 -DE/DX = 0.0 ! ! R19 R(13,14) 1.274 -DE/DX = 0.0 ! ! R20 R(14,15) 1.4631 -DE/DX = 0.0 ! ! R21 R(14,38) 1.0935 -DE/DX = 0.0 ! ! R22 R(15,16) 1.274 -DE/DX = 0.0 ! ! R23 R(15,37) 1.0935 -DE/DX = 0.0 ! ! R24 R(16,17) 1.4117 -DE/DX = 0.0 ! ! R25 R(17,18) 1.4107 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4085 -DE/DX = 0.0 ! ! R27 R(18,19) 1.3902 -DE/DX = 0.0 ! ! R28 R(18,33) 1.5066 -DE/DX = 0.0 ! ! R29 R(19,20) 1.3963 -DE/DX = 0.0 ! ! R30 R(19,32) 1.0855 -DE/DX = 0.0 ! ! R31 R(20,21) 1.3917 -DE/DX = 0.0 ! ! R32 R(20,28) 1.508 -DE/DX = 0.0 ! ! R33 R(21,22) 1.3972 -DE/DX = 0.0 ! ! R34 R(21,27) 1.0854 -DE/DX = 0.0 ! ! R35 R(22,23) 1.5117 -DE/DX = 0.0 ! ! R36 R(23,24) 1.0914 -DE/DX = 0.0 ! ! R37 R(23,25) 1.093 -DE/DX = 0.0 ! ! R38 R(23,26) 1.0907 -DE/DX = 0.0 ! ! R39 R(28,29) 1.0911 -DE/DX = 0.0 ! ! R40 R(28,30) 1.0946 -DE/DX = 0.0 ! ! R41 R(28,31) 1.0923 -DE/DX = 0.0 ! ! R42 R(33,34) 1.0905 -DE/DX = 0.0 ! ! R43 R(33,35) 1.0937 -DE/DX = 0.0 ! ! R44 R(33,36) 1.0927 -DE/DX = 0.0 ! ! R45 R(39,40) 1.0927 -DE/DX = 0.0 ! ! R46 R(39,41) 1.0905 -DE/DX = 0.0 ! ! R47 R(39,42) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,44) 111.3686 -DE/DX = 0.0 ! ! A2 A(2,1,45) 111.0285 -DE/DX = 0.0 ! ! A3 A(2,1,46) 111.3723 -DE/DX = 0.0 ! ! A4 A(44,1,45) 107.5279 -DE/DX = 0.0 ! ! A5 A(44,1,46) 108.2393 -DE/DX = 0.0 ! ! A6 A(45,1,46) 107.1127 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8829 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.2794 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.8376 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.9794 -DE/DX = 0.0 ! ! A11 A(2,3,43) 119.3415 -DE/DX = 0.0 ! ! A12 A(4,3,43) 118.6741 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.9412 -DE/DX = 0.0 ! ! A14 A(3,4,39) 120.574 -DE/DX = 0.0 ! ! A15 A(5,4,39) 120.4742 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.3994 -DE/DX = 0.0 ! ! A17 A(4,5,13) 116.847 -DE/DX = 0.0 ! ! A18 A(6,5,13) 122.5703 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.2096 -DE/DX = 0.0 ! ! A20 A(5,6,9) 122.8491 -DE/DX = 0.0 ! ! A21 A(7,6,9) 118.8854 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.5734 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.1088 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.3156 -DE/DX = 0.0 ! ! A25 A(6,9,10) 109.9849 -DE/DX = 0.0 ! ! A26 A(6,9,11) 111.9578 -DE/DX = 0.0 ! ! A27 A(6,9,12) 112.211 -DE/DX = 0.0 ! ! A28 A(10,9,11) 108.1017 -DE/DX = 0.0 ! ! A29 A(10,9,12) 107.2052 -DE/DX = 0.0 ! ! A30 A(11,9,12) 107.1669 -DE/DX = 0.0 ! ! A31 A(5,13,14) 120.951 -DE/DX = 0.0 ! ! A32 A(13,14,15) 120.0082 -DE/DX = 0.0 ! ! A33 A(13,14,38) 123.6513 -DE/DX = 0.0 ! ! A34 A(15,14,38) 116.3321 -DE/DX = 0.0 ! ! A35 A(14,15,16) 120.0082 -DE/DX = 0.0 ! ! A36 A(14,15,37) 116.3321 -DE/DX = 0.0 ! ! A37 A(16,15,37) 123.6513 -DE/DX = 0.0 ! ! A38 A(15,16,17) 120.951 -DE/DX = 0.0 ! ! A39 A(16,17,18) 116.847 -DE/DX = 0.0 ! ! A40 A(16,17,22) 122.5703 -DE/DX = 0.0 ! ! A41 A(18,17,22) 120.3994 -DE/DX = 0.0 ! ! A42 A(17,18,19) 118.9412 -DE/DX = 0.0 ! ! A43 A(17,18,33) 120.4742 -DE/DX = 0.0 ! ! A44 A(19,18,33) 120.574 -DE/DX = 0.0 ! ! A45 A(18,19,20) 121.9794 -DE/DX = 0.0 ! ! A46 A(18,19,32) 118.6741 -DE/DX = 0.0 ! ! A47 A(20,19,32) 119.3415 -DE/DX = 0.0 ! ! A48 A(19,20,21) 117.8376 -DE/DX = 0.0 ! ! A49 A(19,20,28) 120.8829 -DE/DX = 0.0 ! ! A50 A(21,20,28) 121.2794 -DE/DX = 0.0 ! ! A51 A(20,21,22) 122.5734 -DE/DX = 0.0 ! ! A52 A(20,21,27) 119.1088 -DE/DX = 0.0 ! ! A53 A(22,21,27) 118.3156 -DE/DX = 0.0 ! ! A54 A(17,22,21) 118.2096 -DE/DX = 0.0 ! ! A55 A(17,22,23) 122.8491 -DE/DX = 0.0 ! ! A56 A(21,22,23) 118.8854 -DE/DX = 0.0 ! ! A57 A(22,23,24) 111.9578 -DE/DX = 0.0 ! ! A58 A(22,23,25) 112.211 -DE/DX = 0.0 ! ! A59 A(22,23,26) 109.9849 -DE/DX = 0.0 ! ! A60 A(24,23,25) 107.1669 -DE/DX = 0.0 ! ! A61 A(24,23,26) 108.1017 -DE/DX = 0.0 ! ! A62 A(25,23,26) 107.2052 -DE/DX = 0.0 ! ! A63 A(20,28,29) 111.3686 -DE/DX = 0.0 ! ! A64 A(20,28,30) 111.0285 -DE/DX = 0.0 ! ! A65 A(20,28,31) 111.3723 -DE/DX = 0.0 ! ! A66 A(29,28,30) 107.5279 -DE/DX = 0.0 ! ! A67 A(29,28,31) 108.2393 -DE/DX = 0.0 ! ! A68 A(30,28,31) 107.1127 -DE/DX = 0.0 ! ! A69 A(18,33,34) 110.6996 -DE/DX = 0.0 ! ! A70 A(18,33,35) 111.5873 -DE/DX = 0.0 ! ! A71 A(18,33,36) 111.1191 -DE/DX = 0.0 ! ! A72 A(34,33,35) 107.9788 -DE/DX = 0.0 ! ! A73 A(34,33,36) 108.7031 -DE/DX = 0.0 ! ! A74 A(35,33,36) 106.5921 -DE/DX = 0.0 ! ! A75 A(4,39,40) 111.1191 -DE/DX = 0.0 ! ! A76 A(4,39,41) 110.6996 -DE/DX = 0.0 ! ! A77 A(4,39,42) 111.5873 -DE/DX = 0.0 ! ! A78 A(40,39,41) 108.7031 -DE/DX = 0.0 ! ! A79 A(40,39,42) 106.5921 -DE/DX = 0.0 ! ! A80 A(41,39,42) 107.9788 -DE/DX = 0.0 ! ! D1 D(44,1,2,3) 161.8359 -DE/DX = 0.0 ! ! D2 D(44,1,2,7) -18.3019 -DE/DX = 0.0 ! ! D3 D(45,1,2,3) -78.3694 -DE/DX = 0.0 ! ! D4 D(45,1,2,7) 101.4927 -DE/DX = 0.0 ! ! D5 D(46,1,2,3) 40.9035 -DE/DX = 0.0 ! ! D6 D(46,1,2,7) -139.2344 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.5442 -DE/DX = 0.0 ! ! D8 D(1,2,3,43) -1.2841 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.3226 -DE/DX = 0.0 ! ! D10 D(7,2,3,43) 178.8492 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -178.219 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 2.3233 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 1.6472 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -177.8105 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -1.8255 -DE/DX = 0.0 ! ! D16 D(2,3,4,39) 179.356 -DE/DX = 0.0 ! ! D17 D(43,3,4,5) 178.9975 -DE/DX = 0.0 ! ! D18 D(43,3,4,39) 0.1789 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 2.7296 -DE/DX = 0.0 ! ! D20 D(3,4,5,13) 177.9344 -DE/DX = 0.0 ! ! D21 D(39,4,5,6) -178.4507 -DE/DX = 0.0 ! ! D22 D(39,4,5,13) -3.2458 -DE/DX = 0.0 ! ! D23 D(3,4,39,40) -129.0371 -DE/DX = 0.0 ! ! D24 D(3,4,39,41) -8.1449 -DE/DX = 0.0 ! ! D25 D(3,4,39,42) 112.1444 -DE/DX = 0.0 ! ! D26 D(5,4,39,40) 52.1625 -DE/DX = 0.0 ! ! D27 D(5,4,39,41) 173.0548 -DE/DX = 0.0 ! ! D28 D(5,4,39,42) -66.656 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -1.4753 -DE/DX = 0.0 ! ! D30 D(4,5,6,9) 175.7728 -DE/DX = 0.0 ! ! D31 D(13,5,6,7) -176.3979 -DE/DX = 0.0 ! ! D32 D(13,5,6,9) 0.8502 -DE/DX = 0.0 ! ! D33 D(4,5,13,14) 127.7487 -DE/DX = 0.0 ! ! D34 D(6,5,13,14) -57.1593 -DE/DX = 0.0 ! ! D35 D(5,6,7,2) -0.7516 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) 178.7102 -DE/DX = 0.0 ! ! D37 D(9,6,7,2) -178.1113 -DE/DX = 0.0 ! ! D38 D(9,6,7,8) 1.3505 -DE/DX = 0.0 ! ! D39 D(5,6,9,10) -156.3141 -DE/DX = 0.0 ! ! D40 D(5,6,9,11) -36.1093 -DE/DX = 0.0 ! ! D41 D(5,6,9,12) 84.4459 -DE/DX = 0.0 ! ! D42 D(7,6,9,10) 20.9162 -DE/DX = 0.0 ! ! D43 D(7,6,9,11) 141.1211 -DE/DX = 0.0 ! ! D44 D(7,6,9,12) -98.3237 -DE/DX = 0.0 ! ! D45 D(5,13,14,15) 178.3633 -DE/DX = 0.0 ! ! D46 D(5,13,14,38) -2.7267 -DE/DX = 0.0 ! ! D47 D(13,14,15,16) -179.2075 -DE/DX = 0.0 ! ! D48 D(13,14,15,37) 1.8049 -DE/DX = 0.0 ! ! D49 D(38,14,15,16) 1.8049 -DE/DX = 0.0 ! ! D50 D(38,14,15,37) -177.1827 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) 178.3633 -DE/DX = 0.0 ! ! D52 D(37,15,16,17) -2.7267 -DE/DX = 0.0 ! ! D53 D(15,16,17,18) 127.7487 -DE/DX = 0.0 ! ! D54 D(15,16,17,22) -57.1593 -DE/DX = 0.0 ! ! D55 D(16,17,18,19) 177.9344 -DE/DX = 0.0 ! ! D56 D(16,17,18,33) -3.2458 -DE/DX = 0.0 ! ! D57 D(22,17,18,19) 2.7296 -DE/DX = 0.0 ! ! D58 D(22,17,18,33) -178.4507 -DE/DX = 0.0 ! ! D59 D(16,17,22,21) -176.3979 -DE/DX = 0.0 ! ! D60 D(16,17,22,23) 0.8502 -DE/DX = 0.0 ! ! D61 D(18,17,22,21) -1.4753 -DE/DX = 0.0 ! ! D62 D(18,17,22,23) 175.7728 -DE/DX = 0.0 ! ! D63 D(17,18,19,20) -1.8255 -DE/DX = 0.0 ! ! D64 D(17,18,19,32) 178.9975 -DE/DX = 0.0 ! ! D65 D(33,18,19,20) 179.356 -DE/DX = 0.0 ! ! D66 D(33,18,19,32) 0.1789 -DE/DX = 0.0 ! ! D67 D(17,18,33,34) 173.0548 -DE/DX = 0.0 ! ! D68 D(17,18,33,35) -66.656 -DE/DX = 0.0 ! ! D69 D(17,18,33,36) 52.1625 -DE/DX = 0.0 ! ! D70 D(19,18,33,34) -8.1449 -DE/DX = 0.0 ! ! D71 D(19,18,33,35) 112.1444 -DE/DX = 0.0 ! ! D72 D(19,18,33,36) -129.0371 -DE/DX = 0.0 ! ! D73 D(18,19,20,21) -0.3226 -DE/DX = 0.0 ! ! D74 D(18,19,20,28) 179.5442 -DE/DX = 0.0 ! ! D75 D(32,19,20,21) 178.8492 -DE/DX = 0.0 ! ! D76 D(32,19,20,28) -1.2841 -DE/DX = 0.0 ! ! D77 D(19,20,21,22) 1.6472 -DE/DX = 0.0 ! ! D78 D(19,20,21,27) -177.8105 -DE/DX = 0.0 ! ! D79 D(28,20,21,22) -178.219 -DE/DX = 0.0 ! ! D80 D(28,20,21,27) 2.3233 -DE/DX = 0.0 ! ! D81 D(19,20,28,29) 161.8359 -DE/DX = 0.0 ! ! D82 D(19,20,28,30) -78.3694 -DE/DX = 0.0 ! ! D83 D(19,20,28,31) 40.9035 -DE/DX = 0.0 ! ! D84 D(21,20,28,29) -18.3019 -DE/DX = 0.0 ! ! D85 D(21,20,28,30) 101.4927 -DE/DX = 0.0 ! ! D86 D(21,20,28,31) -139.2344 -DE/DX = 0.0 ! ! D87 D(20,21,22,17) -0.7516 -DE/DX = 0.0 ! ! D88 D(20,21,22,23) -178.1113 -DE/DX = 0.0 ! ! D89 D(27,21,22,17) 178.7102 -DE/DX = 0.0 ! ! D90 D(27,21,22,23) 1.3505 -DE/DX = 0.0 ! ! D91 D(17,22,23,24) -36.1093 -DE/DX = 0.0 ! ! D92 D(17,22,23,25) 84.4459 -DE/DX = 0.0 ! ! D93 D(17,22,23,26) -156.3141 -DE/DX = 0.0 ! ! D94 D(21,22,23,24) 141.1211 -DE/DX = 0.0 ! ! D95 D(21,22,23,25) -98.3237 -DE/DX = 0.0 ! ! D96 D(21,22,23,26) 20.9162 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002159 0.004573 0.000425 2 6 0 0.001433 0.001568 1.508440 3 6 0 1.199440 -0.004264 2.225726 4 6 0 1.225426 0.002249 3.615685 5 6 0 0.004821 0.054456 4.321053 6 6 0 -1.220636 0.041362 3.626867 7 6 0 -1.188338 0.007360 2.230488 8 1 0 -2.131505 -0.024278 1.694331 9 6 0 -2.559535 0.001490 4.327506 10 1 0 -3.316525 -0.414349 3.661497 11 1 0 -2.529435 -0.610463 5.230690 12 1 0 -2.900828 0.996822 4.623423 13 7 0 0.080522 0.013667 5.730171 14 6 0 -0.501385 0.894437 6.443355 15 6 0 -0.439320 0.812073 7.902827 16 7 0 -1.033876 1.684308 8.616067 17 6 0 -1.015774 1.604655 10.025441 18 6 0 -0.602998 2.758959 10.723544 19 6 0 -0.610266 2.743033 12.113651 20 6 0 -1.048890 1.632913 12.838216 21 6 0 -1.493267 0.524508 12.123438 22 6 0 -1.482364 0.476071 10.727154 23 6 0 -2.024773 -0.753437 10.034884 24 1 0 -2.586483 -0.500179 9.134064 25 1 0 -1.231371 -1.443717 9.736956 26 1 0 -2.689646 -1.296976 10.707217 27 1 0 -1.872357 -0.336024 12.665476 28 6 0 -1.036612 1.638682 14.346174 29 1 0 -1.685578 0.861153 14.751992 30 1 0 -0.027686 1.460264 14.731444 31 1 0 -1.366731 2.601174 14.743245 32 1 0 -0.276174 3.627797 12.646418 33 6 0 -0.136465 3.979466 9.973595 34 1 0 0.026483 4.813130 10.657394 35 1 0 0.800355 3.791161 9.441577 36 1 0 -0.867757 4.282043 9.220205 37 1 0 0.147660 -0.012060 8.317625 38 1 0 -1.048421 1.745522 6.028379 39 6 0 2.536395 -0.018920 4.357727 40 1 0 2.547853 -0.807193 5.114319 41 1 0 3.366252 -0.182706 3.669511 42 1 0 2.715689 0.922463 4.884780 43 1 0 2.141664 -0.027856 1.687281 44 1 0 -0.964224 -0.307826 -0.398207 45 1 0 0.212003 1.005335 -0.390267 46 1 0 0.768674 -0.663468 -0.398588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508019 0.000000 3 C 2.526959 1.396335 0.000000 4 C 3.816607 2.436932 1.390217 0.000000 5 C 4.320917 2.813112 2.412666 1.410726 0.000000 6 C 3.827227 2.445970 2.796792 2.446400 1.408478 7 C 2.527939 1.391741 2.387811 2.782994 2.407552 8 H 2.724459 2.141179 3.373125 3.867983 3.386703 9 C 5.028511 3.808633 4.306669 3.851314 2.564911 10 H 4.959094 3.977120 4.756421 4.561247 3.418498 11 H 5.843194 4.542578 4.827193 4.133115 2.773447 12 H 5.548334 4.372273 4.854207 4.362418 3.069573 13 N 5.730289 4.222489 3.678782 2.404576 1.411739 14 C 6.523554 5.040181 4.635608 3.431267 2.337943 15 C 7.955810 6.460601 5.965016 4.669773 3.687865 16 N 8.838788 7.377116 6.976779 5.739129 4.709825 17 C 10.202814 8.726048 8.266278 6.976795 5.998731 18 C 11.087747 9.637773 9.115761 7.839914 6.976795 19 C 12.434004 10.970884 10.420832 9.115761 8.266278 20 C 12.983262 11.494707 10.970884 9.637773 8.726048 21 C 12.225959 10.732463 10.271075 8.946838 7.958795 22 C 10.839227 9.349411 8.927322 7.624279 6.589963 23 C 10.265155 8.796350 8.481731 7.234706 6.117173 24 H 9.506798 8.068407 7.893306 6.725741 5.494320 25 H 9.920644 8.444946 8.024926 6.752527 5.753668 26 H 11.116441 9.671899 9.419755 8.204000 7.061842 27 H 12.807550 11.318326 10.887350 9.571281 8.561873 28 C 14.475838 12.983262 12.434004 11.087747 10.202814 29 H 14.872488 13.378212 12.883308 11.542487 10.597768 30 H 14.802799 13.303250 12.650837 11.280789 10.504932 31 H 15.032197 13.556913 13.040776 11.717350 10.816146 32 H 13.157749 11.716704 11.133738 9.846499 9.064183 33 C 10.736997 9.354225 8.813865 7.622075 6.883087 34 H 11.691612 10.337074 9.781418 8.612067 7.924308 35 H 10.203466 8.828021 8.162906 6.962583 6.388709 36 H 10.200875 8.862803 8.459815 7.355862 6.529592 37 H 8.318489 6.810768 6.182033 4.823901 3.999676 38 H 6.361671 4.957158 4.751295 3.745728 2.623735 39 C 5.040732 3.813776 2.516564 1.506557 2.532902 40 H 5.769873 4.487840 3.287382 2.156365 2.799771 41 H 4.981404 4.003273 2.609873 2.149474 3.432196 42 H 5.662393 4.428872 3.198188 2.162933 2.901729 43 H 2.724705 2.147891 1.085479 2.135214 3.392584 44 H 1.091053 2.159519 3.414471 4.582798 4.831326 45 H 1.094622 2.158003 2.972833 4.252159 4.810783 46 H 1.092261 2.160483 2.739914 4.094653 4.834656 6 7 8 9 10 6 C 0.000000 7 C 1.397166 0.000000 8 H 2.137448 1.085370 0.000000 9 C 1.511666 2.505534 2.667861 0.000000 10 H 2.145139 2.599000 2.329414 1.090653 0.000000 11 H 2.170272 3.343869 3.606632 1.091391 1.766448 12 H 2.174644 3.104480 3.195948 1.093039 1.757699 13 N 2.473392 3.722610 4.602445 2.989568 4.000317 14 C 3.029466 4.359708 5.104366 3.083853 4.168532 15 C 4.414554 5.777890 6.489098 4.235006 5.269848 16 N 5.256070 6.603910 7.213493 4.852965 5.844879 17 C 6.589963 7.958795 8.561873 6.117173 7.061842 18 C 7.624279 8.946838 9.571281 7.234706 8.204000 19 C 8.927322 10.271075 10.887350 8.481731 9.419755 20 C 9.349411 10.732463 11.318326 8.796350 9.671899 21 C 8.514662 9.911149 10.463019 7.885875 8.706903 22 C 7.118395 8.514662 9.069930 6.506998 7.353945 23 C 6.506998 7.885875 8.373045 5.781872 6.511809 24 H 5.699827 7.061994 7.468809 4.832742 5.521713 25 H 6.287985 7.645556 8.216377 5.754545 6.505279 26 H 7.353945 8.706903 9.119397 6.511809 7.128407 27 H 9.069930 10.463019 10.978632 8.373045 9.119397 28 C 10.839227 12.225959 12.807550 10.265155 11.116441 29 H 11.164973 12.560424 13.095241 10.496319 11.282108 30 H 11.258244 12.638510 13.288951 10.806489 11.699332 31 H 11.408236 12.780015 13.332368 10.801331 11.649043 32 H 9.752273 11.064863 11.693079 9.357784 10.310745 33 C 7.547519 8.765829 9.410438 7.319418 8.322317 34 H 8.587979 9.776704 10.411240 8.361031 9.351193 35 H 7.208069 8.382831 9.119934 7.197513 8.248899 36 H 7.028039 8.199502 8.762433 6.717422 7.678007 37 H 4.886542 6.232054 7.004481 4.821839 5.817382 38 H 2.949760 4.179086 4.805126 2.866720 3.925744 39 C 3.827933 4.289460 5.374290 5.096060 5.907433 40 H 4.139331 4.789478 5.848560 5.230530 6.054415 41 H 4.592555 4.780293 5.843951 5.965051 6.686795 42 H 4.225321 4.808753 5.879674 5.383933 6.298499 43 H 3.882247 3.374200 4.273176 5.391931 5.817106 44 H 4.048321 2.656993 2.412812 4.997305 4.693173 45 H 4.372535 3.134528 3.301164 5.562959 5.557230 46 H 4.545154 3.345437 3.633168 5.818514 5.764998 11 12 13 14 15 11 H 0.000000 12 H 1.757859 0.000000 13 N 2.729632 3.328653 0.000000 14 C 2.801475 3.013298 1.273971 0.000000 15 C 3.678655 4.104589 2.372366 1.463111 0.000000 16 N 4.354703 4.460869 3.515867 2.372366 1.273971 17 C 5.494320 5.753668 4.709825 3.687865 2.337943 18 C 6.725741 6.752527 5.739129 4.669773 3.431267 19 C 7.893306 8.024926 6.976779 5.965016 4.635608 20 C 8.068407 8.444946 7.377116 6.460601 5.040181 21 C 7.061994 7.645556 6.603910 5.777890 4.359708 22 C 5.699827 6.287985 5.256070 4.414554 3.029466 23 C 4.832742 5.754545 4.852965 4.235006 3.083853 24 H 3.905348 4.762952 4.354703 3.678655 2.801475 25 H 4.762952 5.906906 4.460869 4.104589 3.013298 26 H 5.521713 6.505279 5.844879 5.269848 4.168532 27 H 7.468809 8.216377 7.213493 6.489098 5.104366 28 C 9.506798 9.920644 8.838788 7.955810 6.523554 29 H 9.671242 10.202115 9.232042 8.392667 6.961798 30 H 10.040467 10.518641 9.117416 8.320876 6.871652 31 H 10.107185 10.360415 9.488163 8.517626 7.131079 32 H 8.833631 8.841905 7.811763 6.782327 5.518747 33 C 7.020604 6.720283 5.812167 4.702463 3.796337 34 H 8.086852 7.716357 6.878611 5.778661 4.879863 35 H 6.942144 6.687429 5.344357 4.367479 3.574844 36 H 6.527941 6.004704 5.594515 4.395566 3.736273 37 H 4.129659 4.894716 2.588452 2.180799 1.093525 38 H 2.894887 2.442513 2.088722 1.093525 2.180799 39 C 5.174419 5.537664 2.813534 3.796337 4.702463 40 H 5.082430 5.760519 2.672229 3.736273 4.395566 41 H 6.113867 6.448064 3.883414 4.879863 5.778661 42 H 5.475476 5.623087 2.912851 3.574844 4.367479 43 H 5.891888 5.924325 4.538170 5.518747 6.782327 44 H 5.850296 5.537988 6.225100 6.961798 8.392667 45 H 6.459214 5.901430 6.201649 6.871652 8.320876 46 H 6.524500 6.437577 6.204333 7.131079 8.517626 16 17 18 19 20 16 N 0.000000 17 C 1.411739 0.000000 18 C 2.404576 1.410726 0.000000 19 C 3.678782 2.412666 1.390217 0.000000 20 C 4.222489 2.813112 2.436932 1.396335 0.000000 21 C 3.722610 2.407552 2.782994 2.387811 1.391741 22 C 2.473392 1.408478 2.446400 2.796792 2.445970 23 C 2.989568 2.564911 3.851314 4.306669 3.808633 24 H 2.729632 2.773447 4.133115 4.827193 4.542578 25 H 3.328653 3.069573 4.362418 4.854207 4.372273 26 H 4.000317 3.418498 4.561247 4.756421 3.977120 27 H 4.602445 3.386703 3.867983 3.373125 2.141179 28 C 5.730289 4.320917 3.816607 2.526959 1.508019 29 H 6.225100 4.831326 4.582798 3.414471 2.159519 30 H 6.201649 4.810783 4.252159 2.972833 2.158003 31 H 6.204333 4.834656 4.094653 2.739914 2.160483 32 H 4.538170 3.392584 2.135214 1.085479 2.147891 33 C 2.813534 2.532902 1.506557 2.516564 3.813776 34 H 3.883414 3.432196 2.149474 2.609873 4.003273 35 H 2.912851 2.901729 2.162933 3.198188 4.428872 36 H 2.672229 2.799771 2.156365 3.287382 4.487840 37 H 2.088722 2.623735 3.745728 4.751295 4.957158 38 H 2.588452 3.999676 4.823901 6.182033 6.810768 39 C 5.812167 6.883087 7.622075 8.813865 9.354225 40 H 5.594515 6.529592 7.355862 8.459815 8.862803 41 H 6.878611 7.924308 8.612067 9.781418 10.337074 42 H 5.344357 6.388709 6.962583 8.162906 8.828021 43 H 7.811763 9.064183 9.846499 11.133738 11.716704 44 H 9.232042 10.597768 11.542487 12.883308 13.378212 45 H 9.117416 10.504932 11.280789 12.650837 13.303250 46 H 9.488163 10.816146 11.717350 13.040776 13.556913 21 22 23 24 25 21 C 0.000000 22 C 1.397166 0.000000 23 C 2.505534 1.511666 0.000000 24 H 3.343869 2.170272 1.091391 0.000000 25 H 3.104480 2.174644 1.093039 1.757859 0.000000 26 H 2.599000 2.145139 1.090653 1.766448 1.757699 27 H 1.085370 2.137448 2.667861 3.606632 3.195948 28 C 2.527939 3.827227 5.028511 5.843194 5.548334 29 H 2.656993 4.048321 4.997305 5.850296 5.537988 30 H 3.134528 4.372535 5.562959 6.459214 5.901430 31 H 3.345437 4.545154 5.818514 6.524500 6.437577 32 H 3.374200 3.882247 5.391931 5.891888 5.924325 33 C 4.289460 3.827933 5.096060 5.174419 5.537664 34 H 4.780293 4.592555 5.965051 6.113867 6.448064 35 H 4.808753 4.225321 5.383933 5.475476 5.623087 36 H 4.789478 4.139331 5.230530 5.082430 5.760519 37 H 4.179086 2.949760 2.866720 2.894887 2.442513 38 H 6.232054 4.886542 4.821839 4.129659 4.894716 39 C 8.765829 7.547519 7.319418 7.020604 6.720283 40 H 8.199502 7.028039 6.717422 6.527941 6.004704 41 H 9.776704 8.587979 8.361031 8.086852 7.716357 42 H 8.382831 7.208069 7.197513 6.942144 6.687429 43 H 11.064863 9.752273 9.357784 8.833631 8.841905 44 H 12.560424 11.164973 10.496319 9.671242 10.202115 45 H 12.638510 11.258244 10.806489 10.040467 10.518641 46 H 12.780015 11.408236 10.801331 10.107185 10.360415 26 27 28 29 30 26 H 0.000000 27 H 2.329414 0.000000 28 C 4.959094 2.724459 0.000000 29 H 4.693173 2.412812 1.091053 0.000000 30 H 5.557230 3.301164 1.094622 1.762942 0.000000 31 H 5.764998 3.633168 1.092261 1.769015 1.759220 32 H 5.817106 4.273176 2.724705 3.751557 3.017827 33 C 5.907433 5.374290 5.040732 5.912419 5.384732 34 H 6.686795 5.843951 4.981404 5.942643 5.276602 35 H 6.298499 5.879674 5.662393 6.554794 5.839643 36 H 6.054415 5.848560 5.769873 6.555302 6.248353 37 H 3.925744 4.805126 6.361671 6.747173 6.582975 38 H 5.817382 7.004481 8.318489 8.791444 8.767360 39 C 8.322317 9.410438 10.736997 11.253459 10.787795 40 H 7.678007 8.762433 10.200875 10.657864 10.210968 41 H 9.351193 10.411240 11.691612 12.224238 11.686938 42 H 8.248899 9.119934 10.203466 10.804480 10.235826 43 H 10.310745 11.693079 13.157749 13.642756 13.306794 44 H 11.282108 13.095241 14.872488 15.212343 15.261376 45 H 11.699332 13.288951 14.802799 15.261376 15.130451 46 H 11.649043 13.332368 15.032197 15.423614 15.299094 31 32 33 34 35 31 H 0.000000 32 H 2.576811 0.000000 33 C 5.114959 2.699476 0.000000 34 H 4.850564 2.335130 1.090472 0.000000 35 H 5.849788 3.384761 1.093679 1.766779 0.000000 36 H 5.794676 3.537929 1.092674 1.774043 1.752874 37 H 7.100068 5.671564 4.330732 5.363922 4.019175 38 H 8.762554 6.923710 4.624596 5.656272 4.387771 39 C 11.399924 9.482167 7.393865 8.326714 6.586052 40 H 10.938791 9.185684 7.330091 8.286798 6.551624 41 H 12.360368 10.410190 8.326714 9.216449 7.462720 42 H 10.801554 8.747177 6.586052 7.462720 5.715097 43 H 13.772394 11.803068 9.482167 10.410190 8.747177 44 H 15.423614 13.642756 11.253459 12.224238 10.804480 45 H 15.299094 13.306794 10.787795 11.686938 10.235826 46 H 15.636270 13.772394 11.399924 12.360368 10.801554 36 37 38 39 40 36 H 0.000000 37 H 4.503892 0.000000 38 H 4.080972 3.124155 0.000000 39 C 7.330091 4.624596 4.330732 0.000000 40 H 7.377331 4.080972 4.503892 1.092674 0.000000 41 H 8.286798 5.656272 5.363922 1.090472 1.774043 42 H 6.551624 4.387771 4.019175 1.093679 1.752874 43 H 9.185684 6.923710 5.671564 2.699476 3.537929 44 H 10.657864 8.791444 6.747173 5.912419 6.555302 45 H 10.210968 8.767360 6.582975 5.384732 6.248353 46 H 10.938791 8.762554 7.100068 5.114959 5.794676 41 42 43 44 45 41 H 0.000000 42 H 1.766779 0.000000 43 H 2.335130 3.384761 0.000000 44 H 5.942643 6.554794 3.751557 0.000000 45 H 5.276602 5.839643 3.017827 1.762942 0.000000 46 H 4.850564 5.849788 2.576811 1.769015 1.759220 46 46 H 0.000000 Stoichiometry C20H24N2 Framework group C2[X(C20H24N2)] Deg. of freedom 67 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015496 7.237902 -0.000500 2 6 0 -0.216001 5.743293 0.007344 3 6 0 -0.979904 5.117443 -0.979832 4 6 0 -1.171877 3.740690 -0.999891 5 6 0 -0.544546 2.949519 -0.014675 6 6 0 0.216001 3.552637 1.005927 7 6 0 0.353898 4.942922 0.993023 8 1 0 0.921786 5.411368 1.790576 9 6 0 0.833950 2.768039 2.140686 10 1 0 1.000013 3.421040 2.998320 11 1 0 0.195698 1.942843 2.461340 12 1 0 1.802018 2.340003 1.867985 13 7 0 -0.805482 1.562540 -0.049417 14 6 0 0.147074 0.716619 -0.057047 15 6 0 -0.147074 -0.716619 -0.057047 16 7 0 0.805482 -1.562540 -0.049417 17 6 0 0.544546 -2.949519 -0.014675 18 6 0 1.171877 -3.740690 -0.999891 19 6 0 0.979904 -5.117443 -0.979832 20 6 0 0.216001 -5.743293 0.007344 21 6 0 -0.353898 -4.942922 0.993023 22 6 0 -0.216001 -3.552637 1.005927 23 6 0 -0.833950 -2.768039 2.140686 24 1 0 -0.195698 -1.942843 2.461340 25 1 0 -1.802018 -2.340003 1.867985 26 1 0 -1.000013 -3.421040 2.998320 27 1 0 -0.921786 -5.411368 1.790576 28 6 0 0.015496 -7.237902 -0.000500 29 1 0 -0.316539 -7.599582 0.973839 30 1 0 -0.741579 -7.528791 -0.735632 31 1 0 0.937074 -7.761773 -0.263723 32 1 0 1.451232 -5.720317 -1.749675 33 6 0 2.014315 -3.099975 -2.072036 34 1 0 2.518752 -3.858966 -2.670872 35 1 0 1.409833 -2.485549 -2.745250 36 1 0 2.767776 -2.438374 -1.637850 37 1 0 -1.204350 -0.994800 -0.081140 38 1 0 1.204350 0.994800 -0.081140 39 6 0 -2.014315 3.099975 -2.072036 40 1 0 -2.767776 2.438374 -1.637850 41 1 0 -2.518752 3.858966 -2.670872 42 1 0 -1.409833 2.485549 -2.745250 43 1 0 -1.451232 5.720317 -1.749675 44 1 0 0.316539 7.599582 0.973839 45 1 0 0.741579 7.528791 -0.735632 46 1 0 -0.937074 7.761773 -0.263723 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8157252 0.0929634 0.0900956 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) Virtual (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33236 -14.33235 -10.23012 -10.22977 -10.20772 Alpha occ. eigenvalues -- -10.20772 -10.18812 -10.18812 -10.18507 -10.18507 Alpha occ. eigenvalues -- -10.18176 -10.18176 -10.16797 -10.16797 -10.16764 Alpha occ. eigenvalues -- -10.16764 -10.16739 -10.16739 -10.16518 -10.16518 Alpha occ. eigenvalues -- -10.16428 -10.16428 -0.96339 -0.94497 -0.86570 Alpha occ. eigenvalues -- -0.85961 -0.79217 -0.78895 -0.78798 -0.77977 Alpha occ. eigenvalues -- -0.72886 -0.70545 -0.70417 -0.69005 -0.68346 Alpha occ. eigenvalues -- -0.68290 -0.64516 -0.59781 -0.58557 -0.58260 Alpha occ. eigenvalues -- -0.56778 -0.56693 -0.53572 -0.50338 -0.49777 Alpha occ. eigenvalues -- -0.49283 -0.46746 -0.45096 -0.44482 -0.43409 Alpha occ. eigenvalues -- -0.42754 -0.42719 -0.42429 -0.41648 -0.41582 Alpha occ. eigenvalues -- -0.41497 -0.41320 -0.40897 -0.40849 -0.40599 Alpha occ. eigenvalues -- -0.40411 -0.40095 -0.39745 -0.38252 -0.37192 Alpha occ. eigenvalues -- -0.37126 -0.36216 -0.35476 -0.35181 -0.34616 Alpha occ. eigenvalues -- -0.34220 -0.33894 -0.31669 -0.29357 -0.29120 Alpha occ. eigenvalues -- -0.24750 -0.24748 -0.23289 -0.22237 Alpha virt. eigenvalues -- -0.08557 -0.01528 -0.01488 -0.01308 -0.00451 Alpha virt. eigenvalues -- 0.00342 0.00586 0.01544 0.01589 0.01758 Alpha virt. eigenvalues -- 0.01791 0.02745 0.02928 0.03301 0.03912 Alpha virt. eigenvalues -- 0.04427 0.04478 0.04551 0.04953 0.05192 Alpha virt. eigenvalues -- 0.05592 0.05778 0.06397 0.06941 0.07165 Alpha virt. eigenvalues -- 0.07432 0.07438 0.07852 0.08083 0.08105 Alpha virt. eigenvalues -- 0.08192 0.08889 0.09033 0.09290 0.09711 Alpha virt. eigenvalues -- 0.10304 0.10453 0.11172 0.11200 0.11888 Alpha virt. eigenvalues -- 0.12163 0.12758 0.12788 0.13294 0.13403 Alpha virt. eigenvalues -- 0.13480 0.13966 0.13988 0.14493 0.14572 Alpha virt. eigenvalues -- 0.14638 0.15999 0.16003 0.16358 0.16522 Alpha virt. eigenvalues -- 0.16830 0.16976 0.17106 0.17238 0.17273 Alpha virt. eigenvalues -- 0.17691 0.17838 0.18380 0.18668 0.18997 Alpha virt. eigenvalues -- 0.19107 0.19482 0.19495 0.20001 0.20336 Alpha virt. eigenvalues -- 0.20533 0.20925 0.21021 0.21313 0.21658 Alpha virt. eigenvalues -- 0.21733 0.21766 0.22182 0.22473 0.22515 Alpha virt. eigenvalues -- 0.22852 0.23335 0.23449 0.23660 0.23717 Alpha virt. eigenvalues -- 0.24301 0.24335 0.24421 0.24628 0.25202 Alpha virt. eigenvalues -- 0.25358 0.25561 0.25859 0.26109 0.26491 Alpha virt. eigenvalues -- 0.26568 0.26644 0.27082 0.27443 0.27666 Alpha virt. eigenvalues -- 0.27753 0.27875 0.28300 0.28386 0.28752 Alpha virt. eigenvalues -- 0.28844 0.28896 0.29806 0.30323 0.30804 Alpha virt. eigenvalues -- 0.30897 0.31537 0.31949 0.32063 0.32440 Alpha virt. eigenvalues -- 0.32560 0.32808 0.33372 0.33468 0.33780 Alpha virt. eigenvalues -- 0.34557 0.35318 0.36245 0.36474 0.36530 Alpha virt. eigenvalues -- 0.36838 0.37406 0.38099 0.38927 0.39333 Alpha virt. eigenvalues -- 0.40223 0.41174 0.41241 0.42610 0.43106 Alpha virt. eigenvalues -- 0.43220 0.43451 0.44246 0.44943 0.45117 Alpha virt. eigenvalues -- 0.46031 0.46599 0.47097 0.48115 0.48420 Alpha virt. eigenvalues -- 0.49304 0.49401 0.50597 0.50733 0.51714 Alpha virt. eigenvalues -- 0.51957 0.53129 0.53143 0.53403 0.53891 Alpha virt. eigenvalues -- 0.54329 0.55040 0.55307 0.55410 0.56196 Alpha virt. eigenvalues -- 0.56568 0.57004 0.57260 0.57806 0.57902 Alpha virt. eigenvalues -- 0.58578 0.58756 0.59799 0.60106 0.60121 Alpha virt. eigenvalues -- 0.60340 0.60666 0.60872 0.61589 0.61781 Alpha virt. eigenvalues -- 0.62233 0.62472 0.62671 0.62785 0.63304 Alpha virt. eigenvalues -- 0.64066 0.64743 0.65029 0.65238 0.65491 Alpha virt. eigenvalues -- 0.65688 0.66381 0.66854 0.66945 0.67122 Alpha virt. eigenvalues -- 0.67317 0.67479 0.67721 0.67978 0.67985 Alpha virt. eigenvalues -- 0.68590 0.68629 0.68891 0.70127 0.70258 Alpha virt. eigenvalues -- 0.70479 0.70755 0.70860 0.71905 0.72174 Alpha virt. eigenvalues -- 0.72581 0.72609 0.72701 0.73000 0.74089 Alpha virt. eigenvalues -- 0.74662 0.74695 0.74755 0.75924 0.76241 Alpha virt. eigenvalues -- 0.76599 0.77705 0.78783 0.79610 0.80401 Alpha virt. eigenvalues -- 0.81030 0.81153 0.81599 0.82413 0.82506 Alpha virt. eigenvalues -- 0.83212 0.83282 0.83631 0.83996 0.84419 Alpha virt. eigenvalues -- 0.84769 0.85499 0.86909 0.87396 0.87672 Alpha virt. eigenvalues -- 0.88033 0.88876 0.89102 0.89150 0.89268 Alpha virt. eigenvalues -- 0.90410 0.90674 0.91126 0.91276 0.91672 Alpha virt. eigenvalues -- 0.92787 0.93173 0.93525 0.94753 0.95463 Alpha virt. eigenvalues -- 0.95972 0.96829 0.97503 0.98338 0.98745 Alpha virt. eigenvalues -- 0.99182 1.00027 1.00355 1.00954 1.01067 Alpha virt. eigenvalues -- 1.01773 1.02805 1.03081 1.04509 1.05388 Alpha virt. eigenvalues -- 1.06386 1.07104 1.07527 1.08941 1.09026 Alpha virt. eigenvalues -- 1.11041 1.11333 1.11976 1.12494 1.12779 Alpha virt. eigenvalues -- 1.13644 1.14565 1.15068 1.15402 1.15854 Alpha virt. eigenvalues -- 1.16156 1.16275 1.17933 1.18824 1.19464 Alpha virt. eigenvalues -- 1.21396 1.21788 1.21992 1.22954 1.23613 Alpha virt. eigenvalues -- 1.23660 1.24045 1.24907 1.25587 1.25805 Alpha virt. eigenvalues -- 1.26907 1.27286 1.28435 1.29397 1.29713 Alpha virt. eigenvalues -- 1.30201 1.30703 1.31247 1.31666 1.33233 Alpha virt. eigenvalues -- 1.33348 1.34082 1.34849 1.35004 1.35775 Alpha virt. eigenvalues -- 1.37034 1.37132 1.37346 1.37937 1.39549 Alpha virt. eigenvalues -- 1.39555 1.41389 1.42248 1.42576 1.43406 Alpha virt. eigenvalues -- 1.43611 1.44698 1.45016 1.45790 1.46126 Alpha virt. eigenvalues -- 1.47419 1.49168 1.49346 1.49406 1.49525 Alpha virt. eigenvalues -- 1.52919 1.52998 1.53731 1.55114 1.57213 Alpha virt. eigenvalues -- 1.57773 1.57914 1.61123 1.62174 1.63267 Alpha virt. eigenvalues -- 1.63549 1.65160 1.66898 1.68352 1.68776 Alpha virt. eigenvalues -- 1.69992 1.70520 1.72809 1.73228 1.75173 Alpha virt. eigenvalues -- 1.75814 1.76558 1.77029 1.78889 1.80639 Alpha virt. eigenvalues -- 1.80709 1.81093 1.81658 1.82453 1.82586 Alpha virt. eigenvalues -- 1.83495 1.84160 1.84699 1.87657 1.89457 Alpha virt. eigenvalues -- 1.90068 1.91144 1.91357 1.93160 1.93519 Alpha virt. eigenvalues -- 1.94064 1.94583 1.97520 1.98021 1.98202 Alpha virt. eigenvalues -- 1.98545 1.99002 2.00577 2.01168 2.01341 Alpha virt. eigenvalues -- 2.02492 2.03810 2.05731 2.06599 2.07368 Alpha virt. eigenvalues -- 2.12140 2.12625 2.18705 2.18841 2.20407 Alpha virt. eigenvalues -- 2.21099 2.22051 2.22259 2.23495 2.23562 Alpha virt. eigenvalues -- 2.24972 2.25245 2.26167 2.27498 2.28581 Alpha virt. eigenvalues -- 2.28969 2.30670 2.30903 2.33329 2.34509 Alpha virt. eigenvalues -- 2.34812 2.35034 2.35608 2.35749 2.36371 Alpha virt. eigenvalues -- 2.36627 2.36942 2.37277 2.37879 2.37963 Alpha virt. eigenvalues -- 2.38711 2.38719 2.39378 2.41431 2.45202 Alpha virt. eigenvalues -- 2.45562 2.47001 2.47099 2.47533 2.47965 Alpha virt. eigenvalues -- 2.58879 2.59885 2.60296 2.60956 2.62095 Alpha virt. eigenvalues -- 2.66580 2.66863 2.66897 2.67009 2.68958 Alpha virt. eigenvalues -- 2.69486 2.69933 2.70351 2.70671 2.71618 Alpha virt. eigenvalues -- 2.73843 2.74378 2.74766 2.76666 2.78281 Alpha virt. eigenvalues -- 2.78734 2.79603 2.80267 2.80627 2.81826 Alpha virt. eigenvalues -- 2.83193 2.83647 2.84401 2.88444 2.89212 Alpha virt. eigenvalues -- 2.89573 2.91470 2.91849 2.92300 2.92533 Alpha virt. eigenvalues -- 2.93208 2.94653 2.94820 2.97748 2.98051 Alpha virt. eigenvalues -- 2.99098 3.00983 3.02086 3.03145 3.07534 Alpha virt. eigenvalues -- 3.07789 3.08835 3.12276 3.12790 3.13091 Alpha virt. eigenvalues -- 3.13169 3.15160 3.15474 3.15637 3.16923 Alpha virt. eigenvalues -- 3.17259 3.18709 3.19578 3.19847 3.19942 Alpha virt. eigenvalues -- 3.20638 3.21991 3.23184 3.24933 3.25322 Alpha virt. eigenvalues -- 3.26190 3.27638 3.28663 3.28776 3.29357 Alpha virt. eigenvalues -- 3.30539 3.31912 3.32576 3.33568 3.33807 Alpha virt. eigenvalues -- 3.34469 3.34849 3.36363 3.36493 3.37335 Alpha virt. eigenvalues -- 3.37869 3.39368 3.40148 3.41604 3.42247 Alpha virt. eigenvalues -- 3.42352 3.43250 3.44262 3.45264 3.46300 Alpha virt. eigenvalues -- 3.46489 3.48347 3.48540 3.49124 3.49574 Alpha virt. eigenvalues -- 3.49929 3.50177 3.50919 3.51046 3.51708 Alpha virt. eigenvalues -- 3.52990 3.53446 3.54352 3.54722 3.55757 Alpha virt. eigenvalues -- 3.56398 3.57194 3.57367 3.58097 3.59191 Alpha virt. eigenvalues -- 3.60677 3.62684 3.62961 3.63320 3.64113 Alpha virt. eigenvalues -- 3.65794 3.66990 3.67315 3.67321 3.67588 Alpha virt. eigenvalues -- 3.69173 3.69782 3.69967 3.70419 3.71473 Alpha virt. eigenvalues -- 3.71589 3.72035 3.73053 3.75972 3.75976 Alpha virt. eigenvalues -- 3.76500 3.76958 3.77958 3.78447 3.78999 Alpha virt. eigenvalues -- 3.81041 3.81187 3.85499 3.85597 3.86808 Alpha virt. eigenvalues -- 3.88064 3.89228 3.90678 3.91366 3.91899 Alpha virt. eigenvalues -- 3.92751 3.93654 3.96336 3.96734 3.98114 Alpha virt. eigenvalues -- 3.99641 4.00136 4.00794 4.03835 4.05260 Alpha virt. eigenvalues -- 4.06334 4.07126 4.11218 4.11339 4.15482 Alpha virt. eigenvalues -- 4.15623 4.18108 4.18370 4.20572 4.20914 Alpha virt. eigenvalues -- 4.21006 4.22159 4.22903 4.23137 4.25920 Alpha virt. eigenvalues -- 4.26572 4.27711 4.30162 4.31477 4.31635 Alpha virt. eigenvalues -- 4.33891 4.33935 4.35914 4.36387 4.37382 Alpha virt. eigenvalues -- 4.38292 4.45187 4.45989 4.51721 4.63593 Alpha virt. eigenvalues -- 4.63760 4.66377 4.67748 4.71037 4.71129 Alpha virt. eigenvalues -- 4.87400 4.87717 4.89362 4.89382 5.04264 Alpha virt. eigenvalues -- 5.05719 5.09429 5.11269 5.14738 5.18859 Alpha virt. eigenvalues -- 5.23489 5.29923 5.32550 5.32652 5.50691 Alpha virt. eigenvalues -- 5.51337 5.62518 5.77143 23.64649 23.64689 Alpha virt. eigenvalues -- 23.93316 23.94029 23.94566 23.94952 23.97726 Alpha virt. eigenvalues -- 24.01349 24.01539 24.05151 24.16265 24.16696 Alpha virt. eigenvalues -- 24.17282 24.18572 24.19069 24.19337 24.20292 Alpha virt. eigenvalues -- 24.20713 24.32991 24.33977 35.72616 35.74137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343362 0.033044 -0.097499 -0.022500 -0.056651 0.001462 2 C 0.033044 5.740732 -0.195212 0.087773 0.244639 0.109423 3 C -0.097499 -0.195212 8.140055 -1.248422 -0.800891 0.767097 4 C -0.022500 0.087773 -1.248422 6.822138 0.923355 -1.108601 5 C -0.056651 0.244639 -0.800891 0.923355 6.917060 0.463247 6 C 0.001462 0.109423 0.767097 -1.108601 0.463247 6.804005 7 C 0.073519 -0.303989 -0.531719 0.575726 -0.998743 -1.118081 8 H -0.007241 -0.015439 0.041692 -0.009487 -0.005434 -0.033688 9 C -0.048309 -0.130196 0.158175 -0.276180 -0.334159 -0.062957 10 H -0.000545 0.019907 -0.003459 0.001270 0.022714 -0.027772 11 H 0.000667 0.002842 -0.004049 0.005044 0.032902 -0.064092 12 H 0.000313 -0.000620 0.007438 0.000097 -0.054889 0.018077 13 N 0.000580 -0.021376 0.134852 -0.214085 0.146678 0.106967 14 C -0.011048 -0.026065 -0.016811 0.008565 -0.067903 0.060779 15 C -0.000666 0.001530 0.038634 -0.092394 0.013070 -0.112226 16 N -0.000077 -0.000682 0.001866 -0.000051 -0.024446 0.005724 17 C 0.000020 0.000560 0.003370 0.000680 -0.059393 0.010885 18 C -0.000011 0.000567 -0.001234 -0.006218 0.000680 0.006425 19 C -0.000002 0.000034 -0.000163 -0.001234 0.003370 0.000514 20 C 0.000000 0.000013 0.000034 0.000567 0.000560 -0.000632 21 C -0.000002 -0.000085 -0.000097 -0.001173 -0.001902 0.004162 22 C -0.000002 -0.000632 0.000514 0.006425 0.010885 -0.007195 23 C 0.000005 0.000051 -0.000098 -0.000387 0.003948 0.003009 24 H -0.000000 0.000001 -0.000015 -0.000271 -0.000854 -0.001034 25 H 0.000000 0.000010 0.000001 -0.000014 -0.000219 0.000666 26 H 0.000000 0.000000 0.000001 0.000018 -0.000038 -0.000061 27 H 0.000000 0.000000 0.000000 0.000001 0.000006 -0.000005 28 C 0.000000 0.000000 -0.000002 -0.000011 0.000020 -0.000002 29 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 30 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 31 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 -0.000001 0.000000 33 C -0.000007 -0.000112 0.000191 -0.002263 -0.007547 0.001492 34 H 0.000000 -0.000000 0.000001 0.000007 0.000003 0.000003 35 H 0.000000 0.000002 0.000000 0.000014 0.000268 0.000007 36 H -0.000000 -0.000001 -0.000001 -0.000049 -0.000014 0.000061 37 H 0.000002 0.000033 0.000979 0.001377 -0.016415 0.009237 38 H 0.000386 0.005637 0.005691 0.001714 -0.064945 0.068101 39 C -0.028075 -0.083384 -0.212039 0.262848 -0.159053 -0.311907 40 H 0.000135 -0.006989 0.018506 -0.057347 -0.008954 0.010318 41 H 0.000206 0.030310 -0.001969 -0.078954 0.004468 0.000626 42 H 0.000432 0.000477 -0.012840 -0.010307 -0.018670 -0.007287 43 H -0.007533 -0.015712 0.364863 -0.052205 -0.019844 -0.006387 44 H 0.452253 -0.107669 0.002510 0.009425 0.003388 0.013185 45 H 0.381978 0.038084 -0.048847 -0.002291 0.002719 0.009065 46 H 0.414305 -0.063105 0.000966 -0.000855 0.002113 0.001213 7 8 9 10 11 12 1 C 0.073519 -0.007241 -0.048309 -0.000545 0.000667 0.000313 2 C -0.303989 -0.015439 -0.130196 0.019907 0.002842 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-0.000000 0.000706 -0.000002 -0.000025 0.000004 43 44 45 46 1 C -0.007533 0.452253 0.381978 0.414305 2 C -0.015712 -0.107669 0.038084 -0.063105 3 C 0.364863 0.002510 -0.048847 0.000966 4 C -0.052205 0.009425 -0.002291 -0.000855 5 C -0.019844 0.003388 0.002719 0.002113 6 C -0.006387 0.013185 0.009065 0.001213 7 C 0.059974 -0.002653 -0.022777 0.009121 8 H -0.000484 0.004484 0.000475 -0.000050 9 C 0.000119 -0.001542 0.001024 -0.000197 10 H 0.000001 -0.000034 0.000008 -0.000000 11 H -0.000004 0.000000 0.000000 -0.000000 12 H 0.000001 0.000004 -0.000003 0.000000 13 N -0.000790 0.000028 -0.000123 0.000071 14 C -0.000545 0.000091 -0.000443 0.000254 15 C -0.000110 0.000003 -0.000045 0.000038 16 N -0.000000 0.000000 -0.000000 0.000000 17 C -0.000001 0.000000 -0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 -0.000000 20 C -0.000000 -0.000000 0.000000 -0.000000 21 C 0.000000 -0.000000 -0.000000 0.000000 22 C 0.000000 -0.000000 -0.000000 0.000000 23 C 0.000000 -0.000000 0.000000 -0.000000 24 H -0.000000 0.000000 -0.000000 0.000000 25 H 0.000000 0.000000 0.000000 -0.000000 26 H -0.000000 -0.000000 -0.000000 0.000000 27 H 0.000000 -0.000000 0.000000 -0.000000 28 C 0.000000 -0.000000 0.000000 -0.000000 29 H 0.000000 -0.000000 0.000000 -0.000000 30 H -0.000000 0.000000 -0.000000 0.000000 31 H 0.000000 -0.000000 0.000000 -0.000000 32 H -0.000000 0.000000 -0.000000 0.000000 33 C -0.000000 -0.000000 -0.000000 0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 36 H -0.000000 0.000000 -0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 38 H -0.000002 -0.000000 0.000002 -0.000000 39 C 0.007626 0.000400 -0.001752 0.000706 40 H 0.000071 -0.000000 0.000001 -0.000002 41 H 0.004215 0.000001 0.000007 -0.000025 42 H 0.000361 -0.000000 -0.000004 0.000004 43 H 0.568583 -0.000085 0.000821 0.002667 44 H -0.000085 0.552094 -0.027927 -0.024879 45 H 0.000821 -0.027927 0.558810 -0.034354 46 H 0.002667 -0.024879 -0.034354 0.558485 Mulliken charges: 1 1 C -0.422502 2 C 0.655597 3 C -0.512068 4 C 0.478256 5 C -0.095125 6 C 0.386180 7 C -0.675698 8 H 0.094272 9 C -0.545285 10 H 0.134024 11 H 0.142728 12 H 0.151302 13 N -0.195110 14 C -0.086580 15 C -0.086580 16 N -0.195110 17 C -0.095125 18 C 0.478256 19 C -0.512068 20 C 0.655597 21 C -0.675698 22 C 0.386180 23 C -0.545285 24 H 0.142728 25 H 0.151302 26 H 0.134024 27 H 0.094272 28 C -0.422502 29 H 0.126925 30 H 0.145574 31 H 0.133527 32 H 0.094401 33 C -0.534243 34 H 0.125700 35 H 0.140544 36 H 0.141082 37 H 0.116501 38 H 0.116501 39 C -0.534243 40 H 0.141082 41 H 0.125700 42 H 0.140544 43 H 0.094401 44 H 0.126925 45 H 0.145574 46 H 0.133527 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016477 2 C 0.655597 3 C -0.417668 4 C 0.478256 5 C -0.095125 6 C 0.386180 7 C -0.581426 9 C -0.117230 13 N -0.195110 14 C 0.029921 15 C 0.029921 16 N -0.195110 17 C -0.095125 18 C 0.478256 19 C -0.417668 20 C 0.655597 21 C -0.581426 22 C 0.386180 23 C -0.117230 28 C -0.016477 33 C -0.126918 39 C -0.126918 Electronic spatial extent (au): = 11954.5188 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0859 Tot= 0.0859 Quadrupole moment (field-independent basis, Debye-Ang): XX= -136.2273 YY= -113.9043 ZZ= -126.9652 XY= 4.8881 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5284 YY= 11.7946 ZZ= -1.2663 XY= 4.8881 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.5050 XYY= -0.0000 XXY= 0.0000 XXZ= -7.0008 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.3346 XYZ= 33.7936 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -922.4715 YYYY= -13294.4712 ZZZZ= -1321.5811 XXXY= 538.0571 XXXZ= -0.0000 YYYX= 535.1771 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -2614.5587 XXZZ= -363.6054 YYZZ= -2546.5420 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 175.0906 N-N= 1.617369170205D+03 E-N=-5.291885064281D+03 KE= 8.823527296083D+02 Symmetry A KE= 4.424882769762D+02 Symmetry B KE= 4.398644526321D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C20H24N2\ESSELMAN\24-Ma y-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol)\ \C20H24N2 dimine glyoxal mesitylamine (MeOH)\\0,1\C,0.0021592275,0.004 5734439,0.0004247289\C,0.0014329532,0.0015677458,1.5084402199\C,1.1994 395021,-0.0042639101,2.2257256263\C,1.225426167,0.0022487592,3.6156845 841\C,0.0048209442,0.0544561552,4.3210529916\C,-1.2206358491,0.0413618 684,3.6268667901\C,-1.1883381065,0.0073598543,2.2304882251\H,-2.131505 092,-0.0242784157,1.6943314236\C,-2.5595346608,0.0014895212,4.32750612 89\H,-3.3165246797,-0.4143492046,3.6614972434\H,-2.5294345516,-0.61046 2697,5.2306904114\H,-2.9008284786,0.9968215491,4.6234229603\N,0.080521 9382,0.0136672436,5.730170801\C,-0.5013851908,0.8944368711,6.443354824 \C,-0.4393196445,0.8120734416,7.9028268534\N,-1.0338764242,1.684307936 6,8.6160671466\C,-1.015773985,1.6046553983,10.0254411748\C,-0.60299775 53,2.7589586213,10.7235437218\C,-0.6102663799,2.7430328604,12.11365061 09\C,-1.0488902491,1.6329131943,12.8382163304\C,-1.4932674263,0.524507 8844,12.1234375967\C,-1.4823635296,0.4760707435,10.7271541992\C,-2.024 7727165,-0.7534368765,10.0348835862\H,-2.5864827914,-0.5001792692,9.13 40640935\H,-1.2313707421,-1.4437167612,9.7369556172\H,-2.6896458871,-1 .2969756955,10.7072174239\H,-1.8723569472,-0.3360235074,12.6654762645\ C,-1.0366121813,1.6386819505,14.3461739735\H,-1.6855784812,0.861152896 4,14.7519916037\H,-0.0276859979,1.4602643577,14.7314440281\H,-1.366730 7542,2.6011742147,14.7432451058\H,-0.2761744637,3.627796942,12.6464177 055\C,-0.1364653726,3.9794655047,9.9735947646\H,0.0264829476,4.8131296 924,10.6573936379\H,0.8003553168,3.7911612582,9.4415769056\H,-0.867756 835,4.2820431925,9.2202048676\H,0.1476600098,-0.0120597316,8.317624549 7\H,-1.0484208726,1.7455215475,6.0283794428\C,2.5363947012,-0.01892018 64,4.3577265862\H,2.547852675,-0.8071930452,5.1143185581\H,3.366251938 ,-0.1827060308,3.6695113613\H,2.7156892,0.92246344,4.8847795686\H,2.14 1663732,-0.0278557919,1.6872810244\H,-0.964223511,-0.30782627,-0.39820 72553\H,0.2120030019,1.0053349433,-0.3902668472\H,0.7686738526,-0.6634 681471,-0.398587648\\Version=ES64L-G16RevC.01\State=1-A\HF=-886.345188 9\RMSD=5.233e-09\RMSF=4.548e-06\Dipole=-0.0280184,-0.0189049,0.0001246 \Quadrupole=-3.2977149,-6.131923,9.4296379,3.4973355,0.7830799,-1.0922 04\PG=C02 [X(C20H24N2)]\\@ The archive entry for this job was punched. THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 3 hours 18 minutes 42.3 seconds. Elapsed time: 0 days 0 hours 12 minutes 35.5 seconds. File lengths (MBytes): RWF= 512 Int= 0 D2E= 0 Chk= 43 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 20:27:47 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262326/Gau-34787.chk" ------------------------------------------- C20H24N2 dimine glyoxal mesitylamine (MeOH) ------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0021592275,0.0045734439,0.0004247289 C,0,0.0014329532,0.0015677458,1.5084402199 C,0,1.1994395021,-0.0042639101,2.2257256263 C,0,1.225426167,0.0022487592,3.6156845841 C,0,0.0048209442,0.0544561552,4.3210529916 C,0,-1.2206358491,0.0413618684,3.6268667901 C,0,-1.1883381065,0.0073598543,2.2304882251 H,0,-2.131505092,-0.0242784157,1.6943314236 C,0,-2.5595346608,0.0014895212,4.3275061289 H,0,-3.3165246797,-0.4143492046,3.6614972434 H,0,-2.5294345516,-0.610462697,5.2306904114 H,0,-2.9008284786,0.9968215491,4.6234229603 N,0,0.0805219382,0.0136672436,5.730170801 C,0,-0.5013851908,0.8944368711,6.443354824 C,0,-0.4393196445,0.8120734416,7.9028268534 N,0,-1.0338764242,1.6843079366,8.6160671466 C,0,-1.015773985,1.6046553983,10.0254411748 C,0,-0.6029977553,2.7589586213,10.7235437218 C,0,-0.6102663799,2.7430328604,12.1136506109 C,0,-1.0488902491,1.6329131943,12.8382163304 C,0,-1.4932674263,0.5245078844,12.1234375967 C,0,-1.4823635296,0.4760707435,10.7271541992 C,0,-2.0247727165,-0.7534368765,10.0348835862 H,0,-2.5864827914,-0.5001792692,9.1340640935 H,0,-1.2313707421,-1.4437167612,9.7369556172 H,0,-2.6896458871,-1.2969756955,10.7072174239 H,0,-1.8723569472,-0.3360235074,12.6654762645 C,0,-1.0366121813,1.6386819505,14.3461739735 H,0,-1.6855784812,0.8611528964,14.7519916037 H,0,-0.0276859979,1.4602643577,14.7314440281 H,0,-1.3667307542,2.6011742147,14.7432451058 H,0,-0.2761744637,3.627796942,12.6464177055 C,0,-0.1364653726,3.9794655047,9.9735947646 H,0,0.0264829476,4.8131296924,10.6573936379 H,0,0.8003553168,3.7911612582,9.4415769056 H,0,-0.867756835,4.2820431925,9.2202048676 H,0,0.1476600098,-0.0120597316,8.3176245497 H,0,-1.0484208726,1.7455215475,6.0283794428 C,0,2.5363947012,-0.0189201864,4.3577265862 H,0,2.547852675,-0.8071930452,5.1143185581 H,0,3.366251938,-0.1827060308,3.6695113613 H,0,2.7156892,0.92246344,4.8847795686 H,0,2.141663732,-0.0278557919,1.6872810244 H,0,-0.964223511,-0.30782627,-0.3982072553 H,0,0.2120030019,1.0053349433,-0.3902668472 H,0,0.7686738526,-0.6634681471,-0.398587648 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.508 calculate D2E/DX2 analytically ! ! R2 R(1,44) 1.0911 calculate D2E/DX2 analytically ! ! R3 R(1,45) 1.0946 calculate D2E/DX2 analytically ! ! R4 R(1,46) 1.0923 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3963 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3917 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3902 calculate D2E/DX2 analytically ! ! R8 R(3,43) 1.0855 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4107 calculate D2E/DX2 analytically ! ! R10 R(4,39) 1.5066 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4085 calculate D2E/DX2 analytically ! ! R12 R(5,13) 1.4117 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3972 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.5117 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0854 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0907 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.0914 calculate D2E/DX2 analytically ! ! R18 R(9,12) 1.093 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.274 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.4631 calculate D2E/DX2 analytically ! ! R21 R(14,38) 1.0935 calculate D2E/DX2 analytically ! ! R22 R(15,16) 1.274 calculate D2E/DX2 analytically ! ! R23 R(15,37) 1.0935 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.4117 calculate D2E/DX2 analytically ! ! R25 R(17,18) 1.4107 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.4085 calculate D2E/DX2 analytically ! ! R27 R(18,19) 1.3902 calculate D2E/DX2 analytically ! ! R28 R(18,33) 1.5066 calculate D2E/DX2 analytically ! ! R29 R(19,20) 1.3963 calculate D2E/DX2 analytically ! ! R30 R(19,32) 1.0855 calculate D2E/DX2 analytically ! ! R31 R(20,21) 1.3917 calculate D2E/DX2 analytically ! ! R32 R(20,28) 1.508 calculate D2E/DX2 analytically ! ! R33 R(21,22) 1.3972 calculate D2E/DX2 analytically ! ! R34 R(21,27) 1.0854 calculate D2E/DX2 analytically ! ! R35 R(22,23) 1.5117 calculate D2E/DX2 analytically ! ! R36 R(23,24) 1.0914 calculate D2E/DX2 analytically ! ! R37 R(23,25) 1.093 calculate D2E/DX2 analytically ! ! R38 R(23,26) 1.0907 calculate D2E/DX2 analytically ! ! R39 R(28,29) 1.0911 calculate D2E/DX2 analytically ! ! R40 R(28,30) 1.0946 calculate D2E/DX2 analytically ! ! R41 R(28,31) 1.0923 calculate D2E/DX2 analytically ! ! R42 R(33,34) 1.0905 calculate D2E/DX2 analytically ! ! R43 R(33,35) 1.0937 calculate D2E/DX2 analytically ! ! R44 R(33,36) 1.0927 calculate D2E/DX2 analytically ! ! R45 R(39,40) 1.0927 calculate D2E/DX2 analytically ! ! R46 R(39,41) 1.0905 calculate D2E/DX2 analytically ! ! R47 R(39,42) 1.0937 calculate D2E/DX2 analytically ! ! A1 A(2,1,44) 111.3686 calculate D2E/DX2 analytically ! ! A2 A(2,1,45) 111.0285 calculate D2E/DX2 analytically ! ! A3 A(2,1,46) 111.3723 calculate D2E/DX2 analytically ! ! A4 A(44,1,45) 107.5279 calculate D2E/DX2 analytically ! ! A5 A(44,1,46) 108.2393 calculate D2E/DX2 analytically ! ! A6 A(45,1,46) 107.1127 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.8829 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.2794 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.8376 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.9794 calculate D2E/DX2 analytically ! ! A11 A(2,3,43) 119.3415 calculate D2E/DX2 analytically ! ! A12 A(4,3,43) 118.6741 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.9412 calculate D2E/DX2 analytically ! ! A14 A(3,4,39) 120.574 calculate D2E/DX2 analytically ! ! A15 A(5,4,39) 120.4742 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.3994 calculate D2E/DX2 analytically ! ! A17 A(4,5,13) 116.847 calculate D2E/DX2 analytically ! ! A18 A(6,5,13) 122.5703 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 118.2096 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 122.8491 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 118.8854 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 122.5734 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.1088 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 118.3156 calculate D2E/DX2 analytically ! ! A25 A(6,9,10) 109.9849 calculate D2E/DX2 analytically ! ! A26 A(6,9,11) 111.9578 calculate D2E/DX2 analytically ! ! A27 A(6,9,12) 112.211 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 108.1017 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 107.2052 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 107.1669 calculate D2E/DX2 analytically ! ! A31 A(5,13,14) 120.951 calculate D2E/DX2 analytically ! ! A32 A(13,14,15) 120.0082 calculate D2E/DX2 analytically ! ! A33 A(13,14,38) 123.6513 calculate D2E/DX2 analytically ! ! A34 A(15,14,38) 116.3321 calculate D2E/DX2 analytically ! ! A35 A(14,15,16) 120.0082 calculate D2E/DX2 analytically ! ! A36 A(14,15,37) 116.3321 calculate D2E/DX2 analytically ! ! A37 A(16,15,37) 123.6513 calculate D2E/DX2 analytically ! ! A38 A(15,16,17) 120.951 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 116.847 calculate D2E/DX2 analytically ! ! A40 A(16,17,22) 122.5703 calculate D2E/DX2 analytically ! ! A41 A(18,17,22) 120.3994 calculate D2E/DX2 analytically ! ! A42 A(17,18,19) 118.9412 calculate D2E/DX2 analytically ! ! A43 A(17,18,33) 120.4742 calculate D2E/DX2 analytically ! ! A44 A(19,18,33) 120.574 calculate D2E/DX2 analytically ! ! A45 A(18,19,20) 121.9794 calculate D2E/DX2 analytically ! ! A46 A(18,19,32) 118.6741 calculate D2E/DX2 analytically ! ! A47 A(20,19,32) 119.3415 calculate D2E/DX2 analytically ! ! A48 A(19,20,21) 117.8376 calculate D2E/DX2 analytically ! ! A49 A(19,20,28) 120.8829 calculate D2E/DX2 analytically ! ! A50 A(21,20,28) 121.2794 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 122.5734 calculate D2E/DX2 analytically ! ! A52 A(20,21,27) 119.1088 calculate D2E/DX2 analytically ! ! A53 A(22,21,27) 118.3156 calculate D2E/DX2 analytically ! ! A54 A(17,22,21) 118.2096 calculate D2E/DX2 analytically ! ! A55 A(17,22,23) 122.8491 calculate D2E/DX2 analytically ! ! A56 A(21,22,23) 118.8854 calculate D2E/DX2 analytically ! ! A57 A(22,23,24) 111.9578 calculate D2E/DX2 analytically ! ! A58 A(22,23,25) 112.211 calculate D2E/DX2 analytically ! ! A59 A(22,23,26) 109.9849 calculate D2E/DX2 analytically ! ! A60 A(24,23,25) 107.1669 calculate D2E/DX2 analytically ! ! A61 A(24,23,26) 108.1017 calculate D2E/DX2 analytically ! ! A62 A(25,23,26) 107.2052 calculate D2E/DX2 analytically ! ! A63 A(20,28,29) 111.3686 calculate D2E/DX2 analytically ! ! A64 A(20,28,30) 111.0285 calculate D2E/DX2 analytically ! ! A65 A(20,28,31) 111.3723 calculate D2E/DX2 analytically ! ! A66 A(29,28,30) 107.5279 calculate D2E/DX2 analytically ! ! A67 A(29,28,31) 108.2393 calculate D2E/DX2 analytically ! ! A68 A(30,28,31) 107.1127 calculate D2E/DX2 analytically ! ! A69 A(18,33,34) 110.6996 calculate D2E/DX2 analytically ! ! A70 A(18,33,35) 111.5873 calculate D2E/DX2 analytically ! ! A71 A(18,33,36) 111.1191 calculate D2E/DX2 analytically ! ! A72 A(34,33,35) 107.9788 calculate D2E/DX2 analytically ! ! A73 A(34,33,36) 108.7031 calculate D2E/DX2 analytically ! ! A74 A(35,33,36) 106.5921 calculate D2E/DX2 analytically ! ! A75 A(4,39,40) 111.1191 calculate D2E/DX2 analytically ! ! A76 A(4,39,41) 110.6996 calculate D2E/DX2 analytically ! ! A77 A(4,39,42) 111.5873 calculate D2E/DX2 analytically ! ! A78 A(40,39,41) 108.7031 calculate D2E/DX2 analytically ! ! A79 A(40,39,42) 106.5921 calculate D2E/DX2 analytically ! ! A80 A(41,39,42) 107.9788 calculate D2E/DX2 analytically ! ! D1 D(44,1,2,3) 161.8359 calculate D2E/DX2 analytically ! ! D2 D(44,1,2,7) -18.3019 calculate D2E/DX2 analytically ! ! D3 D(45,1,2,3) -78.3694 calculate D2E/DX2 analytically ! ! D4 D(45,1,2,7) 101.4927 calculate D2E/DX2 analytically ! ! D5 D(46,1,2,3) 40.9035 calculate D2E/DX2 analytically ! ! D6 D(46,1,2,7) -139.2344 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 179.5442 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,43) -1.2841 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) -0.3226 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,43) 178.8492 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) -178.219 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 2.3233 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 1.6472 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) -177.8105 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -1.8255 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,39) 179.356 calculate D2E/DX2 analytically ! ! D17 D(43,3,4,5) 178.9975 calculate D2E/DX2 analytically ! ! D18 D(43,3,4,39) 0.1789 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 2.7296 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,13) 177.9344 calculate D2E/DX2 analytically ! ! D21 D(39,4,5,6) -178.4507 calculate D2E/DX2 analytically ! ! D22 D(39,4,5,13) -3.2458 calculate D2E/DX2 analytically ! ! D23 D(3,4,39,40) -129.0371 calculate D2E/DX2 analytically ! ! D24 D(3,4,39,41) -8.1449 calculate D2E/DX2 analytically ! ! D25 D(3,4,39,42) 112.1444 calculate D2E/DX2 analytically ! ! D26 D(5,4,39,40) 52.1625 calculate D2E/DX2 analytically ! ! D27 D(5,4,39,41) 173.0548 calculate D2E/DX2 analytically ! ! D28 D(5,4,39,42) -66.656 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,7) -1.4753 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,9) 175.7728 calculate D2E/DX2 analytically ! ! D31 D(13,5,6,7) -176.3979 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,9) 0.8502 calculate D2E/DX2 analytically ! ! D33 D(4,5,13,14) 127.7487 calculate D2E/DX2 analytically ! ! D34 D(6,5,13,14) -57.1593 calculate D2E/DX2 analytically ! ! D35 D(5,6,7,2) -0.7516 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) 178.7102 calculate D2E/DX2 analytically ! ! D37 D(9,6,7,2) -178.1113 calculate D2E/DX2 analytically ! ! D38 D(9,6,7,8) 1.3505 calculate D2E/DX2 analytically ! ! D39 D(5,6,9,10) -156.3141 calculate D2E/DX2 analytically ! ! D40 D(5,6,9,11) -36.1093 calculate D2E/DX2 analytically ! ! D41 D(5,6,9,12) 84.4459 calculate D2E/DX2 analytically ! ! D42 D(7,6,9,10) 20.9162 calculate D2E/DX2 analytically ! ! D43 D(7,6,9,11) 141.1211 calculate D2E/DX2 analytically ! ! D44 D(7,6,9,12) -98.3237 calculate D2E/DX2 analytically ! ! D45 D(5,13,14,15) 178.3633 calculate D2E/DX2 analytically ! ! D46 D(5,13,14,38) -2.7267 calculate D2E/DX2 analytically ! ! D47 D(13,14,15,16) -179.2075 calculate D2E/DX2 analytically ! ! D48 D(13,14,15,37) 1.8049 calculate D2E/DX2 analytically ! ! D49 D(38,14,15,16) 1.8049 calculate D2E/DX2 analytically ! ! D50 D(38,14,15,37) -177.1827 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) 178.3633 calculate D2E/DX2 analytically ! ! D52 D(37,15,16,17) -2.7267 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,18) 127.7487 calculate D2E/DX2 analytically ! ! D54 D(15,16,17,22) -57.1593 calculate D2E/DX2 analytically ! ! D55 D(16,17,18,19) 177.9344 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,33) -3.2458 calculate D2E/DX2 analytically ! ! D57 D(22,17,18,19) 2.7296 calculate D2E/DX2 analytically ! ! D58 D(22,17,18,33) -178.4507 calculate D2E/DX2 analytically ! ! D59 D(16,17,22,21) -176.3979 calculate D2E/DX2 analytically ! ! D60 D(16,17,22,23) 0.8502 calculate D2E/DX2 analytically ! ! D61 D(18,17,22,21) -1.4753 calculate D2E/DX2 analytically ! ! D62 D(18,17,22,23) 175.7728 calculate D2E/DX2 analytically ! ! D63 D(17,18,19,20) -1.8255 calculate D2E/DX2 analytically ! ! D64 D(17,18,19,32) 178.9975 calculate D2E/DX2 analytically ! ! D65 D(33,18,19,20) 179.356 calculate D2E/DX2 analytically ! ! D66 D(33,18,19,32) 0.1789 calculate D2E/DX2 analytically ! ! D67 D(17,18,33,34) 173.0548 calculate D2E/DX2 analytically ! ! D68 D(17,18,33,35) -66.656 calculate D2E/DX2 analytically ! ! D69 D(17,18,33,36) 52.1625 calculate D2E/DX2 analytically ! ! D70 D(19,18,33,34) -8.1449 calculate D2E/DX2 analytically ! ! D71 D(19,18,33,35) 112.1444 calculate D2E/DX2 analytically ! ! D72 D(19,18,33,36) -129.0371 calculate D2E/DX2 analytically ! ! D73 D(18,19,20,21) -0.3226 calculate D2E/DX2 analytically ! ! D74 D(18,19,20,28) 179.5442 calculate D2E/DX2 analytically ! ! D75 D(32,19,20,21) 178.8492 calculate D2E/DX2 analytically ! ! D76 D(32,19,20,28) -1.2841 calculate D2E/DX2 analytically ! ! D77 D(19,20,21,22) 1.6472 calculate D2E/DX2 analytically ! ! D78 D(19,20,21,27) -177.8105 calculate D2E/DX2 analytically ! ! D79 D(28,20,21,22) -178.219 calculate D2E/DX2 analytically ! ! D80 D(28,20,21,27) 2.3233 calculate D2E/DX2 analytically ! ! D81 D(19,20,28,29) 161.8359 calculate D2E/DX2 analytically ! ! D82 D(19,20,28,30) -78.3694 calculate D2E/DX2 analytically ! ! D83 D(19,20,28,31) 40.9035 calculate D2E/DX2 analytically ! ! D84 D(21,20,28,29) -18.3019 calculate D2E/DX2 analytically ! ! D85 D(21,20,28,30) 101.4927 calculate D2E/DX2 analytically ! ! D86 D(21,20,28,31) -139.2344 calculate D2E/DX2 analytically ! ! D87 D(20,21,22,17) -0.7516 calculate D2E/DX2 analytically ! ! D88 D(20,21,22,23) -178.1113 calculate D2E/DX2 analytically ! ! D89 D(27,21,22,17) 178.7102 calculate D2E/DX2 analytically ! ! D90 D(27,21,22,23) 1.3505 calculate D2E/DX2 analytically ! ! D91 D(17,22,23,24) -36.1093 calculate D2E/DX2 analytically ! ! D92 D(17,22,23,25) 84.4459 calculate D2E/DX2 analytically ! ! D93 D(17,22,23,26) -156.3141 calculate D2E/DX2 analytically ! ! D94 D(21,22,23,24) 141.1211 calculate D2E/DX2 analytically ! ! D95 D(21,22,23,25) -98.3237 calculate D2E/DX2 analytically ! ! D96 D(21,22,23,26) 20.9162 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002159 0.004573 0.000425 2 6 0 0.001433 0.001568 1.508440 3 6 0 1.199440 -0.004264 2.225726 4 6 0 1.225426 0.002249 3.615685 5 6 0 0.004821 0.054456 4.321053 6 6 0 -1.220636 0.041362 3.626867 7 6 0 -1.188338 0.007360 2.230488 8 1 0 -2.131505 -0.024278 1.694331 9 6 0 -2.559535 0.001490 4.327506 10 1 0 -3.316525 -0.414349 3.661497 11 1 0 -2.529435 -0.610463 5.230690 12 1 0 -2.900828 0.996822 4.623423 13 7 0 0.080522 0.013667 5.730171 14 6 0 -0.501385 0.894437 6.443355 15 6 0 -0.439320 0.812073 7.902827 16 7 0 -1.033876 1.684308 8.616067 17 6 0 -1.015774 1.604655 10.025441 18 6 0 -0.602998 2.758959 10.723544 19 6 0 -0.610266 2.743033 12.113651 20 6 0 -1.048890 1.632913 12.838216 21 6 0 -1.493267 0.524508 12.123438 22 6 0 -1.482364 0.476071 10.727154 23 6 0 -2.024773 -0.753437 10.034884 24 1 0 -2.586483 -0.500179 9.134064 25 1 0 -1.231371 -1.443717 9.736956 26 1 0 -2.689646 -1.296976 10.707217 27 1 0 -1.872357 -0.336024 12.665476 28 6 0 -1.036612 1.638682 14.346174 29 1 0 -1.685578 0.861153 14.751992 30 1 0 -0.027686 1.460264 14.731444 31 1 0 -1.366731 2.601174 14.743245 32 1 0 -0.276174 3.627797 12.646418 33 6 0 -0.136465 3.979466 9.973595 34 1 0 0.026483 4.813130 10.657394 35 1 0 0.800355 3.791161 9.441577 36 1 0 -0.867757 4.282043 9.220205 37 1 0 0.147660 -0.012060 8.317625 38 1 0 -1.048421 1.745522 6.028379 39 6 0 2.536395 -0.018920 4.357727 40 1 0 2.547853 -0.807193 5.114319 41 1 0 3.366252 -0.182706 3.669511 42 1 0 2.715689 0.922463 4.884780 43 1 0 2.141664 -0.027856 1.687281 44 1 0 -0.964224 -0.307826 -0.398207 45 1 0 0.212003 1.005335 -0.390267 46 1 0 0.768674 -0.663468 -0.398588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508019 0.000000 3 C 2.526959 1.396335 0.000000 4 C 3.816607 2.436932 1.390217 0.000000 5 C 4.320917 2.813112 2.412666 1.410726 0.000000 6 C 3.827227 2.445970 2.796792 2.446400 1.408478 7 C 2.527939 1.391741 2.387811 2.782994 2.407552 8 H 2.724459 2.141179 3.373125 3.867983 3.386703 9 C 5.028511 3.808633 4.306669 3.851314 2.564911 10 H 4.959094 3.977120 4.756421 4.561247 3.418498 11 H 5.843194 4.542578 4.827193 4.133115 2.773447 12 H 5.548334 4.372273 4.854207 4.362418 3.069573 13 N 5.730289 4.222489 3.678782 2.404576 1.411739 14 C 6.523554 5.040181 4.635608 3.431267 2.337943 15 C 7.955810 6.460601 5.965016 4.669773 3.687865 16 N 8.838788 7.377116 6.976779 5.739129 4.709825 17 C 10.202814 8.726048 8.266278 6.976795 5.998731 18 C 11.087747 9.637773 9.115761 7.839914 6.976795 19 C 12.434004 10.970884 10.420832 9.115761 8.266278 20 C 12.983262 11.494707 10.970884 9.637773 8.726048 21 C 12.225959 10.732463 10.271075 8.946838 7.958795 22 C 10.839227 9.349411 8.927322 7.624279 6.589963 23 C 10.265155 8.796350 8.481731 7.234706 6.117173 24 H 9.506798 8.068407 7.893306 6.725741 5.494320 25 H 9.920644 8.444946 8.024926 6.752527 5.753668 26 H 11.116441 9.671899 9.419755 8.204000 7.061842 27 H 12.807550 11.318326 10.887350 9.571281 8.561873 28 C 14.475838 12.983262 12.434004 11.087747 10.202814 29 H 14.872488 13.378212 12.883308 11.542487 10.597768 30 H 14.802799 13.303250 12.650837 11.280789 10.504932 31 H 15.032197 13.556913 13.040776 11.717350 10.816146 32 H 13.157749 11.716704 11.133738 9.846499 9.064183 33 C 10.736997 9.354225 8.813865 7.622075 6.883087 34 H 11.691612 10.337074 9.781418 8.612067 7.924308 35 H 10.203466 8.828021 8.162906 6.962583 6.388709 36 H 10.200875 8.862803 8.459815 7.355862 6.529592 37 H 8.318489 6.810768 6.182033 4.823901 3.999676 38 H 6.361671 4.957158 4.751295 3.745728 2.623735 39 C 5.040732 3.813776 2.516564 1.506557 2.532902 40 H 5.769873 4.487840 3.287382 2.156365 2.799771 41 H 4.981404 4.003273 2.609873 2.149474 3.432196 42 H 5.662393 4.428872 3.198188 2.162933 2.901729 43 H 2.724705 2.147891 1.085479 2.135214 3.392584 44 H 1.091053 2.159519 3.414471 4.582798 4.831326 45 H 1.094622 2.158003 2.972833 4.252159 4.810783 46 H 1.092261 2.160483 2.739914 4.094653 4.834656 6 7 8 9 10 6 C 0.000000 7 C 1.397166 0.000000 8 H 2.137448 1.085370 0.000000 9 C 1.511666 2.505534 2.667861 0.000000 10 H 2.145139 2.599000 2.329414 1.090653 0.000000 11 H 2.170272 3.343869 3.606632 1.091391 1.766448 12 H 2.174644 3.104480 3.195948 1.093039 1.757699 13 N 2.473392 3.722610 4.602445 2.989568 4.000317 14 C 3.029466 4.359708 5.104366 3.083853 4.168532 15 C 4.414554 5.777890 6.489098 4.235006 5.269848 16 N 5.256070 6.603910 7.213493 4.852965 5.844879 17 C 6.589963 7.958795 8.561873 6.117173 7.061842 18 C 7.624279 8.946838 9.571281 7.234706 8.204000 19 C 8.927322 10.271075 10.887350 8.481731 9.419755 20 C 9.349411 10.732463 11.318326 8.796350 9.671899 21 C 8.514662 9.911149 10.463019 7.885875 8.706903 22 C 7.118395 8.514662 9.069930 6.506998 7.353945 23 C 6.506998 7.885875 8.373045 5.781872 6.511809 24 H 5.699827 7.061994 7.468809 4.832742 5.521713 25 H 6.287985 7.645556 8.216377 5.754545 6.505279 26 H 7.353945 8.706903 9.119397 6.511809 7.128407 27 H 9.069930 10.463019 10.978632 8.373045 9.119397 28 C 10.839227 12.225959 12.807550 10.265155 11.116441 29 H 11.164973 12.560424 13.095241 10.496319 11.282108 30 H 11.258244 12.638510 13.288951 10.806489 11.699332 31 H 11.408236 12.780015 13.332368 10.801331 11.649043 32 H 9.752273 11.064863 11.693079 9.357784 10.310745 33 C 7.547519 8.765829 9.410438 7.319418 8.322317 34 H 8.587979 9.776704 10.411240 8.361031 9.351193 35 H 7.208069 8.382831 9.119934 7.197513 8.248899 36 H 7.028039 8.199502 8.762433 6.717422 7.678007 37 H 4.886542 6.232054 7.004481 4.821839 5.817382 38 H 2.949760 4.179086 4.805126 2.866720 3.925744 39 C 3.827933 4.289460 5.374290 5.096060 5.907433 40 H 4.139331 4.789478 5.848560 5.230530 6.054415 41 H 4.592555 4.780293 5.843951 5.965051 6.686795 42 H 4.225321 4.808753 5.879674 5.383933 6.298499 43 H 3.882247 3.374200 4.273176 5.391931 5.817106 44 H 4.048321 2.656993 2.412812 4.997305 4.693173 45 H 4.372535 3.134528 3.301164 5.562959 5.557230 46 H 4.545154 3.345437 3.633168 5.818514 5.764998 11 12 13 14 15 11 H 0.000000 12 H 1.757859 0.000000 13 N 2.729632 3.328653 0.000000 14 C 2.801475 3.013298 1.273971 0.000000 15 C 3.678655 4.104589 2.372366 1.463111 0.000000 16 N 4.354703 4.460869 3.515867 2.372366 1.273971 17 C 5.494320 5.753668 4.709825 3.687865 2.337943 18 C 6.725741 6.752527 5.739129 4.669773 3.431267 19 C 7.893306 8.024926 6.976779 5.965016 4.635608 20 C 8.068407 8.444946 7.377116 6.460601 5.040181 21 C 7.061994 7.645556 6.603910 5.777890 4.359708 22 C 5.699827 6.287985 5.256070 4.414554 3.029466 23 C 4.832742 5.754545 4.852965 4.235006 3.083853 24 H 3.905348 4.762952 4.354703 3.678655 2.801475 25 H 4.762952 5.906906 4.460869 4.104589 3.013298 26 H 5.521713 6.505279 5.844879 5.269848 4.168532 27 H 7.468809 8.216377 7.213493 6.489098 5.104366 28 C 9.506798 9.920644 8.838788 7.955810 6.523554 29 H 9.671242 10.202115 9.232042 8.392667 6.961798 30 H 10.040467 10.518641 9.117416 8.320876 6.871652 31 H 10.107185 10.360415 9.488163 8.517626 7.131079 32 H 8.833631 8.841905 7.811763 6.782327 5.518747 33 C 7.020604 6.720283 5.812167 4.702463 3.796337 34 H 8.086852 7.716357 6.878611 5.778661 4.879863 35 H 6.942144 6.687429 5.344357 4.367479 3.574844 36 H 6.527941 6.004704 5.594515 4.395566 3.736273 37 H 4.129659 4.894716 2.588452 2.180799 1.093525 38 H 2.894887 2.442513 2.088722 1.093525 2.180799 39 C 5.174419 5.537664 2.813534 3.796337 4.702463 40 H 5.082430 5.760519 2.672229 3.736273 4.395566 41 H 6.113867 6.448064 3.883414 4.879863 5.778661 42 H 5.475476 5.623087 2.912851 3.574844 4.367479 43 H 5.891888 5.924325 4.538170 5.518747 6.782327 44 H 5.850296 5.537988 6.225100 6.961798 8.392667 45 H 6.459214 5.901430 6.201649 6.871652 8.320876 46 H 6.524500 6.437577 6.204333 7.131079 8.517626 16 17 18 19 20 16 N 0.000000 17 C 1.411739 0.000000 18 C 2.404576 1.410726 0.000000 19 C 3.678782 2.412666 1.390217 0.000000 20 C 4.222489 2.813112 2.436932 1.396335 0.000000 21 C 3.722610 2.407552 2.782994 2.387811 1.391741 22 C 2.473392 1.408478 2.446400 2.796792 2.445970 23 C 2.989568 2.564911 3.851314 4.306669 3.808633 24 H 2.729632 2.773447 4.133115 4.827193 4.542578 25 H 3.328653 3.069573 4.362418 4.854207 4.372273 26 H 4.000317 3.418498 4.561247 4.756421 3.977120 27 H 4.602445 3.386703 3.867983 3.373125 2.141179 28 C 5.730289 4.320917 3.816607 2.526959 1.508019 29 H 6.225100 4.831326 4.582798 3.414471 2.159519 30 H 6.201649 4.810783 4.252159 2.972833 2.158003 31 H 6.204333 4.834656 4.094653 2.739914 2.160483 32 H 4.538170 3.392584 2.135214 1.085479 2.147891 33 C 2.813534 2.532902 1.506557 2.516564 3.813776 34 H 3.883414 3.432196 2.149474 2.609873 4.003273 35 H 2.912851 2.901729 2.162933 3.198188 4.428872 36 H 2.672229 2.799771 2.156365 3.287382 4.487840 37 H 2.088722 2.623735 3.745728 4.751295 4.957158 38 H 2.588452 3.999676 4.823901 6.182033 6.810768 39 C 5.812167 6.883087 7.622075 8.813865 9.354225 40 H 5.594515 6.529592 7.355862 8.459815 8.862803 41 H 6.878611 7.924308 8.612067 9.781418 10.337074 42 H 5.344357 6.388709 6.962583 8.162906 8.828021 43 H 7.811763 9.064183 9.846499 11.133738 11.716704 44 H 9.232042 10.597768 11.542487 12.883308 13.378212 45 H 9.117416 10.504932 11.280789 12.650837 13.303250 46 H 9.488163 10.816146 11.717350 13.040776 13.556913 21 22 23 24 25 21 C 0.000000 22 C 1.397166 0.000000 23 C 2.505534 1.511666 0.000000 24 H 3.343869 2.170272 1.091391 0.000000 25 H 3.104480 2.174644 1.093039 1.757859 0.000000 26 H 2.599000 2.145139 1.090653 1.766448 1.757699 27 H 1.085370 2.137448 2.667861 3.606632 3.195948 28 C 2.527939 3.827227 5.028511 5.843194 5.548334 29 H 2.656993 4.048321 4.997305 5.850296 5.537988 30 H 3.134528 4.372535 5.562959 6.459214 5.901430 31 H 3.345437 4.545154 5.818514 6.524500 6.437577 32 H 3.374200 3.882247 5.391931 5.891888 5.924325 33 C 4.289460 3.827933 5.096060 5.174419 5.537664 34 H 4.780293 4.592555 5.965051 6.113867 6.448064 35 H 4.808753 4.225321 5.383933 5.475476 5.623087 36 H 4.789478 4.139331 5.230530 5.082430 5.760519 37 H 4.179086 2.949760 2.866720 2.894887 2.442513 38 H 6.232054 4.886542 4.821839 4.129659 4.894716 39 C 8.765829 7.547519 7.319418 7.020604 6.720283 40 H 8.199502 7.028039 6.717422 6.527941 6.004704 41 H 9.776704 8.587979 8.361031 8.086852 7.716357 42 H 8.382831 7.208069 7.197513 6.942144 6.687429 43 H 11.064863 9.752273 9.357784 8.833631 8.841905 44 H 12.560424 11.164973 10.496319 9.671242 10.202115 45 H 12.638510 11.258244 10.806489 10.040467 10.518641 46 H 12.780015 11.408236 10.801331 10.107185 10.360415 26 27 28 29 30 26 H 0.000000 27 H 2.329414 0.000000 28 C 4.959094 2.724459 0.000000 29 H 4.693173 2.412812 1.091053 0.000000 30 H 5.557230 3.301164 1.094622 1.762942 0.000000 31 H 5.764998 3.633168 1.092261 1.769015 1.759220 32 H 5.817106 4.273176 2.724705 3.751557 3.017827 33 C 5.907433 5.374290 5.040732 5.912419 5.384732 34 H 6.686795 5.843951 4.981404 5.942643 5.276602 35 H 6.298499 5.879674 5.662393 6.554794 5.839643 36 H 6.054415 5.848560 5.769873 6.555302 6.248353 37 H 3.925744 4.805126 6.361671 6.747173 6.582975 38 H 5.817382 7.004481 8.318489 8.791444 8.767360 39 C 8.322317 9.410438 10.736997 11.253459 10.787795 40 H 7.678007 8.762433 10.200875 10.657864 10.210968 41 H 9.351193 10.411240 11.691612 12.224238 11.686938 42 H 8.248899 9.119934 10.203466 10.804480 10.235826 43 H 10.310745 11.693079 13.157749 13.642756 13.306794 44 H 11.282108 13.095241 14.872488 15.212343 15.261376 45 H 11.699332 13.288951 14.802799 15.261376 15.130451 46 H 11.649043 13.332368 15.032197 15.423614 15.299094 31 32 33 34 35 31 H 0.000000 32 H 2.576811 0.000000 33 C 5.114959 2.699476 0.000000 34 H 4.850564 2.335130 1.090472 0.000000 35 H 5.849788 3.384761 1.093679 1.766779 0.000000 36 H 5.794676 3.537929 1.092674 1.774043 1.752874 37 H 7.100068 5.671564 4.330732 5.363922 4.019175 38 H 8.762554 6.923710 4.624596 5.656272 4.387771 39 C 11.399924 9.482167 7.393865 8.326714 6.586052 40 H 10.938791 9.185684 7.330091 8.286798 6.551624 41 H 12.360368 10.410190 8.326714 9.216449 7.462720 42 H 10.801554 8.747177 6.586052 7.462720 5.715097 43 H 13.772394 11.803068 9.482167 10.410190 8.747177 44 H 15.423614 13.642756 11.253459 12.224238 10.804480 45 H 15.299094 13.306794 10.787795 11.686938 10.235826 46 H 15.636270 13.772394 11.399924 12.360368 10.801554 36 37 38 39 40 36 H 0.000000 37 H 4.503892 0.000000 38 H 4.080972 3.124155 0.000000 39 C 7.330091 4.624596 4.330732 0.000000 40 H 7.377331 4.080972 4.503892 1.092674 0.000000 41 H 8.286798 5.656272 5.363922 1.090472 1.774043 42 H 6.551624 4.387771 4.019175 1.093679 1.752874 43 H 9.185684 6.923710 5.671564 2.699476 3.537929 44 H 10.657864 8.791444 6.747173 5.912419 6.555302 45 H 10.210968 8.767360 6.582975 5.384732 6.248353 46 H 10.938791 8.762554 7.100068 5.114959 5.794676 41 42 43 44 45 41 H 0.000000 42 H 1.766779 0.000000 43 H 2.335130 3.384761 0.000000 44 H 5.942643 6.554794 3.751557 0.000000 45 H 5.276602 5.839643 3.017827 1.762942 0.000000 46 H 4.850564 5.849788 2.576811 1.769015 1.759220 46 46 H 0.000000 Stoichiometry C20H24N2 Framework group C2[X(C20H24N2)] Deg. of freedom 67 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015496 7.237902 -0.000500 2 6 0 -0.216001 5.743293 0.007344 3 6 0 -0.979904 5.117443 -0.979832 4 6 0 -1.171877 3.740690 -0.999891 5 6 0 -0.544546 2.949519 -0.014675 6 6 0 0.216001 3.552637 1.005927 7 6 0 0.353898 4.942922 0.993023 8 1 0 0.921786 5.411368 1.790576 9 6 0 0.833950 2.768039 2.140686 10 1 0 1.000013 3.421040 2.998320 11 1 0 0.195698 1.942843 2.461340 12 1 0 1.802018 2.340003 1.867985 13 7 0 -0.805482 1.562540 -0.049417 14 6 0 0.147074 0.716619 -0.057047 15 6 0 -0.147074 -0.716619 -0.057047 16 7 0 0.805482 -1.562540 -0.049417 17 6 0 0.544546 -2.949519 -0.014675 18 6 0 1.171877 -3.740690 -0.999891 19 6 0 0.979904 -5.117443 -0.979832 20 6 0 0.216001 -5.743293 0.007344 21 6 0 -0.353898 -4.942922 0.993023 22 6 0 -0.216001 -3.552637 1.005927 23 6 0 -0.833950 -2.768039 2.140686 24 1 0 -0.195698 -1.942843 2.461340 25 1 0 -1.802018 -2.340003 1.867985 26 1 0 -1.000013 -3.421040 2.998320 27 1 0 -0.921786 -5.411368 1.790576 28 6 0 0.015496 -7.237902 -0.000500 29 1 0 -0.316539 -7.599582 0.973839 30 1 0 -0.741579 -7.528791 -0.735632 31 1 0 0.937074 -7.761773 -0.263723 32 1 0 1.451232 -5.720317 -1.749675 33 6 0 2.014315 -3.099975 -2.072036 34 1 0 2.518752 -3.858966 -2.670872 35 1 0 1.409833 -2.485549 -2.745250 36 1 0 2.767776 -2.438374 -1.637850 37 1 0 -1.204350 -0.994800 -0.081140 38 1 0 1.204350 0.994800 -0.081140 39 6 0 -2.014315 3.099975 -2.072036 40 1 0 -2.767776 2.438374 -1.637850 41 1 0 -2.518752 3.858966 -2.670872 42 1 0 -1.409833 2.485549 -2.745250 43 1 0 -1.451232 5.720317 -1.749675 44 1 0 0.316539 7.599582 0.973839 45 1 0 0.741579 7.528791 -0.735632 46 1 0 -0.937074 7.761773 -0.263723 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8157252 0.0929634 0.0900956 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 391 symmetry adapted cartesian basis functions of A symmetry. There are 391 symmetry adapted cartesian basis functions of B symmetry. There are 369 symmetry adapted basis functions of A symmetry. There are 369 symmetry adapted basis functions of B symmetry. 738 basis functions, 1116 primitive gaussians, 782 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1617.3691702053 Hartrees. NAtoms= 46 NActive= 46 NUniq= 23 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 738 RedAO= T EigKep= 1.33D-06 NBF= 369 369 NBsUse= 734 1.00D-06 EigRej= 7.29D-07 NBFU= 367 367 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262326/Gau-34787.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) Virtual (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32393388. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2873 2042. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 920. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3115 2250. Error on total polarization charges = 0.02259 SCF Done: E(RB3LYP) = -886.345188855 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 734 NBasis= 738 NAE= 79 NBE= 79 NFC= 0 NFV= 0 NROrb= 734 NOA= 79 NOB= 79 NVA= 655 NVB= 655 **** Warning!!: The largest alpha MO coefficient is 0.19067996D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 47 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 72. 72 vectors produced by pass 0 Test12= 7.19D-14 1.39D-09 XBig12= 5.62D+02 1.55D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.19D-14 1.39D-09 XBig12= 8.01D+01 1.79D+00. 72 vectors produced by pass 2 Test12= 7.19D-14 1.39D-09 XBig12= 5.28D+00 3.97D-01. 72 vectors produced by pass 3 Test12= 7.19D-14 1.39D-09 XBig12= 1.05D-01 2.53D-02. 72 vectors produced by pass 4 Test12= 7.19D-14 1.39D-09 XBig12= 9.29D-04 1.97D-03. 72 vectors produced by pass 5 Test12= 7.19D-14 1.39D-09 XBig12= 3.73D-06 2.23D-04. 48 vectors produced by pass 6 Test12= 7.19D-14 1.39D-09 XBig12= 1.11D-08 1.64D-05. 5 vectors produced by pass 7 Test12= 7.19D-14 1.39D-09 XBig12= 3.18D-11 8.66D-07. 3 vectors produced by pass 8 Test12= 7.19D-14 1.39D-09 XBig12= 1.07D-13 3.94D-08. 1 vectors produced by pass 9 Test12= 7.19D-14 1.39D-09 XBig12= 3.43D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 489 with 72 vectors. Isotropic polarizability for W= 0.000000 391.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) Virtual (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33236 -14.33235 -10.23012 -10.22977 -10.20772 Alpha occ. eigenvalues -- -10.20772 -10.18812 -10.18812 -10.18507 -10.18507 Alpha occ. eigenvalues -- -10.18176 -10.18176 -10.16797 -10.16797 -10.16764 Alpha occ. eigenvalues -- -10.16764 -10.16739 -10.16739 -10.16518 -10.16518 Alpha occ. eigenvalues -- -10.16428 -10.16428 -0.96339 -0.94497 -0.86570 Alpha occ. eigenvalues -- -0.85961 -0.79217 -0.78895 -0.78798 -0.77977 Alpha occ. eigenvalues -- -0.72886 -0.70545 -0.70417 -0.69005 -0.68346 Alpha occ. eigenvalues -- -0.68290 -0.64516 -0.59781 -0.58557 -0.58260 Alpha occ. eigenvalues -- -0.56778 -0.56693 -0.53572 -0.50338 -0.49777 Alpha occ. eigenvalues -- -0.49283 -0.46746 -0.45096 -0.44482 -0.43409 Alpha occ. eigenvalues -- -0.42754 -0.42719 -0.42429 -0.41648 -0.41582 Alpha occ. eigenvalues -- -0.41497 -0.41320 -0.40897 -0.40849 -0.40599 Alpha occ. eigenvalues -- -0.40411 -0.40095 -0.39745 -0.38252 -0.37192 Alpha occ. eigenvalues -- -0.37126 -0.36216 -0.35476 -0.35181 -0.34616 Alpha occ. eigenvalues -- -0.34220 -0.33894 -0.31669 -0.29357 -0.29120 Alpha occ. eigenvalues -- -0.24750 -0.24748 -0.23289 -0.22237 Alpha virt. eigenvalues -- -0.08557 -0.01528 -0.01488 -0.01308 -0.00451 Alpha virt. eigenvalues -- 0.00342 0.00586 0.01544 0.01589 0.01758 Alpha virt. eigenvalues -- 0.01791 0.02745 0.02928 0.03301 0.03912 Alpha virt. eigenvalues -- 0.04427 0.04478 0.04551 0.04953 0.05192 Alpha virt. eigenvalues -- 0.05592 0.05778 0.06397 0.06941 0.07165 Alpha virt. eigenvalues -- 0.07432 0.07438 0.07852 0.08083 0.08105 Alpha virt. eigenvalues -- 0.08192 0.08889 0.09033 0.09290 0.09711 Alpha virt. eigenvalues -- 0.10304 0.10453 0.11172 0.11200 0.11888 Alpha virt. eigenvalues -- 0.12163 0.12758 0.12788 0.13294 0.13403 Alpha virt. eigenvalues -- 0.13480 0.13966 0.13988 0.14493 0.14572 Alpha virt. eigenvalues -- 0.14638 0.15999 0.16003 0.16358 0.16522 Alpha virt. eigenvalues -- 0.16830 0.16976 0.17106 0.17238 0.17273 Alpha virt. eigenvalues -- 0.17691 0.17838 0.18380 0.18668 0.18997 Alpha virt. eigenvalues -- 0.19107 0.19482 0.19495 0.20001 0.20336 Alpha virt. eigenvalues -- 0.20533 0.20925 0.21021 0.21313 0.21658 Alpha virt. eigenvalues -- 0.21733 0.21766 0.22182 0.22473 0.22515 Alpha virt. eigenvalues -- 0.22852 0.23335 0.23449 0.23660 0.23717 Alpha virt. eigenvalues -- 0.24301 0.24335 0.24421 0.24628 0.25202 Alpha virt. eigenvalues -- 0.25358 0.25561 0.25859 0.26109 0.26491 Alpha virt. eigenvalues -- 0.26568 0.26644 0.27082 0.27443 0.27666 Alpha virt. eigenvalues -- 0.27753 0.27875 0.28300 0.28386 0.28752 Alpha virt. eigenvalues -- 0.28844 0.28896 0.29806 0.30323 0.30804 Alpha virt. eigenvalues -- 0.30897 0.31537 0.31949 0.32063 0.32440 Alpha virt. eigenvalues -- 0.32560 0.32808 0.33372 0.33468 0.33780 Alpha virt. eigenvalues -- 0.34557 0.35318 0.36245 0.36474 0.36530 Alpha virt. eigenvalues -- 0.36838 0.37406 0.38099 0.38927 0.39333 Alpha virt. eigenvalues -- 0.40223 0.41174 0.41241 0.42610 0.43106 Alpha virt. eigenvalues -- 0.43220 0.43451 0.44246 0.44943 0.45117 Alpha virt. eigenvalues -- 0.46031 0.46599 0.47097 0.48115 0.48420 Alpha virt. eigenvalues -- 0.49304 0.49401 0.50597 0.50733 0.51714 Alpha virt. eigenvalues -- 0.51957 0.53129 0.53143 0.53403 0.53891 Alpha virt. eigenvalues -- 0.54329 0.55040 0.55307 0.55410 0.56196 Alpha virt. eigenvalues -- 0.56568 0.57004 0.57260 0.57806 0.57902 Alpha virt. eigenvalues -- 0.58578 0.58756 0.59799 0.60106 0.60121 Alpha virt. eigenvalues -- 0.60340 0.60666 0.60872 0.61589 0.61781 Alpha virt. eigenvalues -- 0.62233 0.62472 0.62671 0.62785 0.63304 Alpha virt. eigenvalues -- 0.64066 0.64743 0.65029 0.65238 0.65491 Alpha virt. eigenvalues -- 0.65688 0.66381 0.66854 0.66945 0.67122 Alpha virt. eigenvalues -- 0.67317 0.67479 0.67721 0.67978 0.67985 Alpha virt. eigenvalues -- 0.68590 0.68629 0.68891 0.70127 0.70258 Alpha virt. eigenvalues -- 0.70479 0.70755 0.70860 0.71905 0.72174 Alpha virt. eigenvalues -- 0.72581 0.72609 0.72701 0.73000 0.74089 Alpha virt. eigenvalues -- 0.74662 0.74695 0.74755 0.75924 0.76241 Alpha virt. eigenvalues -- 0.76599 0.77705 0.78783 0.79610 0.80401 Alpha virt. eigenvalues -- 0.81030 0.81153 0.81599 0.82413 0.82506 Alpha virt. eigenvalues -- 0.83212 0.83282 0.83631 0.83996 0.84419 Alpha virt. eigenvalues -- 0.84769 0.85499 0.86909 0.87396 0.87672 Alpha virt. eigenvalues -- 0.88033 0.88876 0.89102 0.89150 0.89268 Alpha virt. eigenvalues -- 0.90410 0.90674 0.91126 0.91276 0.91672 Alpha virt. eigenvalues -- 0.92787 0.93173 0.93525 0.94753 0.95463 Alpha virt. eigenvalues -- 0.95972 0.96829 0.97503 0.98338 0.98745 Alpha virt. eigenvalues -- 0.99182 1.00027 1.00355 1.00954 1.01067 Alpha virt. eigenvalues -- 1.01773 1.02805 1.03081 1.04509 1.05388 Alpha virt. eigenvalues -- 1.06386 1.07104 1.07527 1.08941 1.09026 Alpha virt. eigenvalues -- 1.11041 1.11333 1.11976 1.12494 1.12779 Alpha virt. eigenvalues -- 1.13644 1.14565 1.15068 1.15402 1.15854 Alpha virt. eigenvalues -- 1.16156 1.16275 1.17933 1.18824 1.19464 Alpha virt. eigenvalues -- 1.21396 1.21788 1.21992 1.22954 1.23613 Alpha virt. eigenvalues -- 1.23660 1.24045 1.24907 1.25587 1.25805 Alpha virt. eigenvalues -- 1.26907 1.27286 1.28435 1.29397 1.29713 Alpha virt. eigenvalues -- 1.30201 1.30703 1.31247 1.31666 1.33233 Alpha virt. eigenvalues -- 1.33348 1.34082 1.34849 1.35004 1.35775 Alpha virt. eigenvalues -- 1.37034 1.37132 1.37346 1.37937 1.39549 Alpha virt. eigenvalues -- 1.39555 1.41389 1.42248 1.42576 1.43406 Alpha virt. eigenvalues -- 1.43611 1.44698 1.45016 1.45790 1.46126 Alpha virt. eigenvalues -- 1.47419 1.49168 1.49346 1.49406 1.49525 Alpha virt. eigenvalues -- 1.52919 1.52998 1.53731 1.55114 1.57213 Alpha virt. eigenvalues -- 1.57773 1.57914 1.61123 1.62174 1.63267 Alpha virt. eigenvalues -- 1.63549 1.65160 1.66898 1.68352 1.68776 Alpha virt. eigenvalues -- 1.69992 1.70520 1.72809 1.73228 1.75173 Alpha virt. eigenvalues -- 1.75814 1.76558 1.77029 1.78889 1.80639 Alpha virt. eigenvalues -- 1.80709 1.81093 1.81658 1.82453 1.82586 Alpha virt. eigenvalues -- 1.83495 1.84160 1.84699 1.87657 1.89457 Alpha virt. eigenvalues -- 1.90068 1.91144 1.91357 1.93160 1.93519 Alpha virt. eigenvalues -- 1.94064 1.94583 1.97520 1.98021 1.98202 Alpha virt. eigenvalues -- 1.98545 1.99002 2.00577 2.01168 2.01341 Alpha virt. eigenvalues -- 2.02492 2.03810 2.05731 2.06599 2.07368 Alpha virt. eigenvalues -- 2.12140 2.12625 2.18705 2.18841 2.20407 Alpha virt. eigenvalues -- 2.21099 2.22051 2.22259 2.23495 2.23562 Alpha virt. eigenvalues -- 2.24972 2.25245 2.26167 2.27498 2.28581 Alpha virt. eigenvalues -- 2.28969 2.30670 2.30903 2.33329 2.34509 Alpha virt. eigenvalues -- 2.34812 2.35034 2.35608 2.35749 2.36371 Alpha virt. eigenvalues -- 2.36627 2.36942 2.37277 2.37879 2.37963 Alpha virt. eigenvalues -- 2.38711 2.38719 2.39378 2.41431 2.45202 Alpha virt. eigenvalues -- 2.45562 2.47001 2.47099 2.47533 2.47965 Alpha virt. eigenvalues -- 2.58879 2.59885 2.60296 2.60956 2.62095 Alpha virt. eigenvalues -- 2.66580 2.66863 2.66897 2.67009 2.68958 Alpha virt. eigenvalues -- 2.69486 2.69933 2.70351 2.70671 2.71618 Alpha virt. eigenvalues -- 2.73843 2.74378 2.74766 2.76666 2.78281 Alpha virt. eigenvalues -- 2.78734 2.79603 2.80267 2.80627 2.81826 Alpha virt. eigenvalues -- 2.83193 2.83647 2.84401 2.88444 2.89212 Alpha virt. eigenvalues -- 2.89573 2.91470 2.91849 2.92300 2.92533 Alpha virt. eigenvalues -- 2.93208 2.94653 2.94820 2.97748 2.98051 Alpha virt. eigenvalues -- 2.99098 3.00983 3.02086 3.03145 3.07534 Alpha virt. eigenvalues -- 3.07789 3.08835 3.12276 3.12790 3.13091 Alpha virt. eigenvalues -- 3.13169 3.15160 3.15474 3.15637 3.16923 Alpha virt. eigenvalues -- 3.17259 3.18709 3.19578 3.19847 3.19942 Alpha virt. eigenvalues -- 3.20638 3.21991 3.23184 3.24933 3.25322 Alpha virt. eigenvalues -- 3.26190 3.27638 3.28663 3.28776 3.29357 Alpha virt. eigenvalues -- 3.30539 3.31912 3.32576 3.33568 3.33807 Alpha virt. eigenvalues -- 3.34469 3.34849 3.36363 3.36493 3.37335 Alpha virt. eigenvalues -- 3.37869 3.39368 3.40148 3.41604 3.42247 Alpha virt. eigenvalues -- 3.42352 3.43250 3.44262 3.45264 3.46300 Alpha virt. eigenvalues -- 3.46489 3.48347 3.48540 3.49124 3.49574 Alpha virt. eigenvalues -- 3.49929 3.50177 3.50919 3.51046 3.51708 Alpha virt. eigenvalues -- 3.52990 3.53446 3.54352 3.54722 3.55757 Alpha virt. eigenvalues -- 3.56398 3.57194 3.57367 3.58097 3.59191 Alpha virt. eigenvalues -- 3.60677 3.62684 3.62961 3.63320 3.64113 Alpha virt. eigenvalues -- 3.65794 3.66990 3.67315 3.67321 3.67588 Alpha virt. eigenvalues -- 3.69173 3.69782 3.69967 3.70419 3.71473 Alpha virt. eigenvalues -- 3.71589 3.72035 3.73053 3.75972 3.75976 Alpha virt. eigenvalues -- 3.76500 3.76958 3.77958 3.78447 3.78999 Alpha virt. eigenvalues -- 3.81041 3.81187 3.85499 3.85597 3.86808 Alpha virt. eigenvalues -- 3.88064 3.89228 3.90678 3.91366 3.91899 Alpha virt. eigenvalues -- 3.92751 3.93654 3.96336 3.96734 3.98114 Alpha virt. eigenvalues -- 3.99641 4.00136 4.00794 4.03835 4.05260 Alpha virt. eigenvalues -- 4.06334 4.07126 4.11218 4.11339 4.15482 Alpha virt. eigenvalues -- 4.15623 4.18108 4.18370 4.20572 4.20914 Alpha virt. eigenvalues -- 4.21006 4.22159 4.22903 4.23137 4.25920 Alpha virt. eigenvalues -- 4.26572 4.27711 4.30162 4.31477 4.31635 Alpha virt. eigenvalues -- 4.33891 4.33935 4.35914 4.36387 4.37382 Alpha virt. eigenvalues -- 4.38292 4.45187 4.45989 4.51721 4.63593 Alpha virt. eigenvalues -- 4.63760 4.66377 4.67748 4.71037 4.71129 Alpha virt. eigenvalues -- 4.87400 4.87717 4.89362 4.89382 5.04264 Alpha virt. eigenvalues -- 5.05719 5.09429 5.11269 5.14738 5.18859 Alpha virt. eigenvalues -- 5.23489 5.29923 5.32550 5.32652 5.50691 Alpha virt. eigenvalues -- 5.51337 5.62518 5.77143 23.64649 23.64689 Alpha virt. eigenvalues -- 23.93316 23.94029 23.94566 23.94952 23.97726 Alpha virt. eigenvalues -- 24.01349 24.01539 24.05151 24.16265 24.16696 Alpha virt. eigenvalues -- 24.17282 24.18572 24.19069 24.19337 24.20292 Alpha virt. eigenvalues -- 24.20713 24.32991 24.33977 35.72616 35.74137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343362 0.033044 -0.097499 -0.022500 -0.056652 0.001462 2 C 0.033044 5.740732 -0.195212 0.087773 0.244639 0.109423 3 C -0.097499 -0.195212 8.140054 -1.248422 -0.800891 0.767097 4 C -0.022500 0.087773 -1.248422 6.822139 0.923355 -1.108602 5 C -0.056652 0.244639 -0.800891 0.923355 6.917060 0.463246 6 C 0.001462 0.109423 0.767097 -1.108602 0.463246 6.804006 7 C 0.073519 -0.303989 -0.531719 0.575726 -0.998743 -1.118081 8 H -0.007241 -0.015439 0.041692 -0.009487 -0.005434 -0.033688 9 C -0.048309 -0.130196 0.158175 -0.276180 -0.334159 -0.062957 10 H -0.000545 0.019907 -0.003459 0.001270 0.022714 -0.027772 11 H 0.000667 0.002842 -0.004049 0.005044 0.032902 -0.064092 12 H 0.000313 -0.000620 0.007438 0.000097 -0.054889 0.018077 13 N 0.000580 -0.021376 0.134852 -0.214085 0.146678 0.106967 14 C -0.011048 -0.026065 -0.016811 0.008565 -0.067903 0.060780 15 C -0.000666 0.001530 0.038634 -0.092394 0.013070 -0.112226 16 N -0.000077 -0.000682 0.001866 -0.000051 -0.024446 0.005724 17 C 0.000020 0.000560 0.003370 0.000680 -0.059393 0.010885 18 C -0.000011 0.000567 -0.001234 -0.006218 0.000680 0.006425 19 C -0.000002 0.000034 -0.000163 -0.001234 0.003370 0.000514 20 C 0.000000 0.000013 0.000034 0.000567 0.000560 -0.000632 21 C -0.000002 -0.000085 -0.000097 -0.001173 -0.001902 0.004162 22 C -0.000002 -0.000632 0.000514 0.006425 0.010885 -0.007195 23 C 0.000005 0.000051 -0.000098 -0.000387 0.003948 0.003009 24 H -0.000000 0.000001 -0.000015 -0.000271 -0.000854 -0.001034 25 H 0.000000 0.000010 0.000001 -0.000014 -0.000219 0.000666 26 H 0.000000 0.000000 0.000001 0.000018 -0.000038 -0.000061 27 H 0.000000 0.000000 0.000000 0.000001 0.000006 -0.000005 28 C 0.000000 0.000000 -0.000002 -0.000011 0.000020 -0.000002 29 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 30 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 31 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 -0.000001 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-0.000000 44 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 46 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 37 38 39 40 41 42 1 C 0.000002 0.000386 -0.028075 0.000135 0.000206 0.000432 2 C 0.000033 0.005637 -0.083384 -0.006989 0.030310 0.000477 3 C 0.000979 0.005691 -0.212039 0.018506 -0.001969 -0.012840 4 C 0.001377 0.001714 0.262848 -0.057347 -0.078954 -0.010307 5 C -0.016415 -0.064945 -0.159053 -0.008954 0.004468 -0.018670 6 C 0.009237 0.068102 -0.311907 0.010318 0.000626 -0.007287 7 C 0.001356 0.008123 0.127415 0.004024 -0.002029 0.004065 8 H 0.000000 0.000061 -0.000972 -0.000003 0.000000 -0.000001 9 C 0.002366 -0.020982 -0.048306 0.001078 0.000528 -0.000867 10 H 0.000004 0.000492 0.000757 0.000001 -0.000000 -0.000001 11 H -0.000086 -0.000564 0.001235 -0.000021 0.000001 0.000006 12 H -0.000012 -0.003073 -0.000750 0.000004 -0.000001 -0.000009 13 N 0.023779 -0.034809 -0.121935 0.000370 0.001876 -0.001756 14 C -0.097914 0.443948 0.037300 -0.000323 -0.001769 0.007810 15 C 0.443948 -0.097914 -0.061925 0.002892 0.000817 -0.005830 16 N -0.034809 0.023779 -0.001128 0.000018 -0.000003 0.000106 17 C -0.064945 -0.016415 -0.007547 -0.000014 0.000003 0.000268 18 C 0.001714 0.001377 -0.002263 -0.000049 0.000007 0.000014 19 C 0.005691 0.000979 0.000191 -0.000001 0.000001 0.000000 20 C 0.005637 0.000033 -0.000112 -0.000001 -0.000000 0.000002 21 C 0.008123 0.001356 0.000031 0.000013 0.000000 0.000003 22 C 0.068102 0.009237 0.001492 0.000061 0.000003 0.000007 23 C -0.020982 0.002366 0.001206 0.000055 -0.000000 -0.000020 24 H -0.000564 -0.000086 -0.000038 -0.000000 -0.000000 0.000000 25 H -0.003073 -0.000012 -0.000031 0.000001 -0.000000 0.000000 26 H 0.000492 0.000004 -0.000002 -0.000000 -0.000000 -0.000000 27 H 0.000061 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.000386 0.000002 -0.000007 -0.000000 0.000000 0.000000 29 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 H 0.000002 -0.000000 -0.000000 -0.000000 0.000000 0.000000 31 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 32 H -0.000002 0.000000 -0.000000 -0.000000 -0.000000 0.000000 33 C -0.009088 -0.002465 -0.001389 0.000003 0.000001 -0.000022 34 H 0.000030 0.000004 0.000001 -0.000000 0.000000 -0.000000 35 H -0.000276 -0.000005 -0.000022 0.000000 -0.000000 0.000000 36 H 0.000017 0.000015 0.000003 -0.000000 -0.000000 0.000000 37 H 0.554190 0.006590 -0.002465 0.000015 0.000004 -0.000005 38 H 0.006590 0.554190 -0.009088 0.000017 0.000030 -0.000276 39 C -0.002465 -0.009088 5.925931 0.402108 0.413647 0.405533 40 H 0.000015 0.000017 0.402108 0.553584 -0.024626 -0.036029 41 H 0.000004 0.000030 0.413647 -0.024626 0.553808 -0.026881 42 H -0.000005 -0.000276 0.405533 -0.036029 -0.026881 0.561170 43 H 0.000000 -0.000002 0.007626 0.000071 0.004215 0.000361 44 H -0.000000 -0.000000 0.000400 -0.000000 0.000001 -0.000000 45 H -0.000000 0.000002 -0.001752 0.000001 0.000007 -0.000004 46 H 0.000000 -0.000000 0.000706 -0.000002 -0.000025 0.000004 43 44 45 46 1 C -0.007533 0.452252 0.381978 0.414305 2 C -0.015712 -0.107669 0.038084 -0.063105 3 C 0.364863 0.002510 -0.048847 0.000966 4 C -0.052205 0.009425 -0.002292 -0.000855 5 C -0.019844 0.003388 0.002719 0.002113 6 C -0.006387 0.013185 0.009065 0.001213 7 C 0.059974 -0.002653 -0.022777 0.009121 8 H -0.000484 0.004484 0.000475 -0.000050 9 C 0.000119 -0.001542 0.001024 -0.000197 10 H 0.000001 -0.000034 0.000008 -0.000000 11 H -0.000004 0.000000 0.000000 -0.000000 12 H 0.000001 0.000004 -0.000003 0.000000 13 N -0.000790 0.000028 -0.000123 0.000071 14 C -0.000545 0.000091 -0.000443 0.000254 15 C -0.000110 0.000003 -0.000045 0.000038 16 N -0.000000 0.000000 -0.000000 0.000000 17 C -0.000001 0.000000 -0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 -0.000000 20 C -0.000000 -0.000000 0.000000 -0.000000 21 C 0.000000 -0.000000 -0.000000 0.000000 22 C 0.000000 -0.000000 -0.000000 0.000000 23 C 0.000000 -0.000000 0.000000 -0.000000 24 H -0.000000 0.000000 -0.000000 0.000000 25 H 0.000000 0.000000 0.000000 -0.000000 26 H -0.000000 -0.000000 -0.000000 0.000000 27 H 0.000000 -0.000000 0.000000 -0.000000 28 C 0.000000 -0.000000 0.000000 -0.000000 29 H 0.000000 -0.000000 0.000000 -0.000000 30 H -0.000000 0.000000 -0.000000 0.000000 31 H 0.000000 -0.000000 0.000000 -0.000000 32 H -0.000000 0.000000 -0.000000 0.000000 33 C -0.000000 -0.000000 -0.000000 0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 36 H -0.000000 0.000000 -0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 38 H -0.000002 -0.000000 0.000002 -0.000000 39 C 0.007626 0.000400 -0.001752 0.000706 40 H 0.000071 -0.000000 0.000001 -0.000002 41 H 0.004215 0.000001 0.000007 -0.000025 42 H 0.000361 -0.000000 -0.000004 0.000004 43 H 0.568583 -0.000085 0.000821 0.002667 44 H -0.000085 0.552094 -0.027927 -0.024879 45 H 0.000821 -0.027927 0.558810 -0.034354 46 H 0.002667 -0.024879 -0.034354 0.558485 Mulliken charges: 1 1 C -0.422502 2 C 0.655597 3 C -0.512068 4 C 0.478255 5 C -0.095124 6 C 0.386180 7 C -0.675699 8 H 0.094273 9 C -0.545285 10 H 0.134024 11 H 0.142728 12 H 0.151302 13 N -0.195110 14 C -0.086580 15 C -0.086580 16 N -0.195110 17 C -0.095124 18 C 0.478255 19 C -0.512068 20 C 0.655597 21 C -0.675699 22 C 0.386180 23 C -0.545285 24 H 0.142728 25 H 0.151302 26 H 0.134024 27 H 0.094273 28 C -0.422502 29 H 0.126925 30 H 0.145574 31 H 0.133527 32 H 0.094401 33 C -0.534243 34 H 0.125700 35 H 0.140544 36 H 0.141082 37 H 0.116501 38 H 0.116501 39 C -0.534243 40 H 0.141082 41 H 0.125700 42 H 0.140544 43 H 0.094401 44 H 0.126925 45 H 0.145574 46 H 0.133527 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016477 2 C 0.655597 3 C -0.417668 4 C 0.478255 5 C -0.095124 6 C 0.386180 7 C -0.581426 9 C -0.117230 13 N -0.195110 14 C 0.029921 15 C 0.029921 16 N -0.195110 17 C -0.095124 18 C 0.478255 19 C -0.417668 20 C 0.655597 21 C -0.581426 22 C 0.386180 23 C -0.117230 28 C -0.016477 33 C -0.126918 39 C -0.126918 APT charges: 1 1 C 0.081186 2 C 0.143753 3 C -0.185857 4 C 0.132050 5 C 0.188399 6 C 0.068644 7 C -0.204007 8 H 0.015741 9 C 0.068456 10 H -0.013043 11 H -0.009511 12 H -0.015130 13 N -0.625971 14 C 0.423283 15 C 0.423283 16 N -0.625971 17 C 0.188399 18 C 0.132050 19 C -0.185857 20 C 0.143753 21 C -0.204007 22 C 0.068644 23 C 0.068456 24 H -0.009511 25 H -0.015130 26 H -0.013043 27 H 0.015741 28 C 0.081186 29 H -0.028517 30 H -0.051877 31 H -0.037786 32 H 0.015523 33 C 0.086631 34 H -0.023008 35 H -0.024175 36 H -0.011364 37 H 0.006580 38 H 0.006580 39 C 0.086631 40 H -0.011364 41 H -0.023008 42 H -0.024175 43 H 0.015523 44 H -0.028517 45 H -0.051877 46 H -0.037786 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036994 2 C 0.143753 3 C -0.170334 4 C 0.132050 5 C 0.188399 6 C 0.068644 7 C -0.188266 9 C 0.030771 13 N -0.625971 14 C 0.429863 15 C 0.429863 16 N -0.625971 17 C 0.188399 18 C 0.132050 19 C -0.170334 20 C 0.143753 21 C -0.188266 22 C 0.068644 23 C 0.030771 28 C -0.036994 33 C 0.028084 39 C 0.028084 Electronic spatial extent (au): = 11954.5187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0859 Tot= 0.0859 Quadrupole moment (field-independent basis, Debye-Ang): XX= -136.2273 YY= -113.9043 ZZ= -126.9652 XY= 4.8881 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5284 YY= 11.7946 ZZ= -1.2663 XY= 4.8881 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 3.5050 XYY= 0.0000 XXY= -0.0000 XXZ= -7.0008 XZZ= 0.0000 YZZ= -0.0000 YYZ= -8.3347 XYZ= 33.7936 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -922.4714 YYYY= -13294.4689 ZZZZ= -1321.5810 XXXY= 538.0571 XXXZ= 0.0000 YYYX= 535.1770 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -2614.5585 XXZZ= -363.6054 YYZZ= -2546.5418 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 175.0906 N-N= 1.617369170205D+03 E-N=-5.291885071135D+03 KE= 8.823527308850D+02 Symmetry A KE= 4.424882776190D+02 Symmetry B KE= 4.398644532660D+02 Exact polarizability: 281.684 -20.659 583.178 -0.000 0.000 310.604 Approx polarizability: 333.278 -23.968 573.234 0.000 -0.000 353.953 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.4743 -0.0005 -0.0003 0.0004 2.2768 3.1678 Low frequencies --- 14.2410 24.7236 24.9748 Diagonal vibrational polarizability: 46.7635385 264.9889706 36.1421592 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A B Frequencies -- 14.2363 24.7231 24.9535 Red. masses -- 3.0463 3.5348 1.5131 Frc consts -- 0.0004 0.0013 0.0006 IR Inten -- 0.0036 0.0242 1.7597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 -0.04 0.00 0.18 0.10 -0.01 -0.03 2 6 -0.00 0.01 -0.00 -0.02 0.00 0.10 0.04 -0.00 -0.01 3 6 -0.07 0.01 0.05 -0.00 0.04 0.06 0.02 0.01 -0.00 4 6 -0.06 0.01 0.05 0.01 0.04 -0.01 -0.01 0.01 0.01 5 6 0.01 0.00 0.00 0.00 -0.00 -0.05 -0.02 0.00 0.01 6 6 0.08 -0.00 -0.05 -0.01 -0.05 -0.01 -0.01 -0.00 0.01 7 6 0.07 0.00 -0.05 -0.02 -0.05 0.06 0.02 -0.01 -0.00 8 1 0.12 -0.00 -0.08 -0.03 -0.08 0.09 0.03 -0.02 -0.01 9 6 0.16 0.00 -0.09 -0.01 -0.10 -0.04 -0.03 -0.01 0.01 10 1 0.18 -0.01 -0.09 -0.01 -0.14 -0.02 0.01 -0.01 0.00 11 1 0.21 -0.03 -0.07 -0.02 -0.11 -0.08 -0.06 0.02 0.03 12 1 0.16 0.04 -0.15 -0.01 -0.09 -0.06 -0.05 -0.06 0.01 13 7 0.01 0.00 -0.00 0.00 0.00 -0.10 -0.04 0.01 0.02 14 6 0.00 -0.00 -0.01 0.00 -0.00 -0.13 -0.05 0.00 -0.01 15 6 -0.00 0.00 -0.01 -0.00 0.00 -0.13 -0.05 0.00 0.01 16 7 -0.01 -0.00 -0.00 -0.00 -0.00 -0.10 -0.04 0.01 -0.02 17 6 -0.01 -0.00 0.00 -0.00 0.00 -0.05 -0.02 0.00 -0.01 18 6 0.06 -0.01 0.05 -0.01 -0.04 -0.01 -0.01 0.01 -0.01 19 6 0.07 -0.01 0.05 0.00 -0.04 0.06 0.02 0.01 0.00 20 6 0.00 -0.01 -0.00 0.02 -0.00 0.10 0.04 -0.00 0.01 21 6 -0.07 -0.00 -0.05 0.02 0.05 0.06 0.02 -0.01 0.00 22 6 -0.08 0.00 -0.05 0.01 0.05 -0.01 -0.01 -0.00 -0.01 23 6 -0.16 -0.00 -0.09 0.01 0.10 -0.04 -0.03 -0.01 -0.01 24 1 -0.21 0.03 -0.07 0.02 0.11 -0.08 -0.06 0.02 -0.03 25 1 -0.16 -0.04 -0.15 0.01 0.09 -0.06 -0.05 -0.06 -0.01 26 1 -0.18 0.01 -0.09 0.01 0.14 -0.02 0.01 -0.01 -0.00 27 1 -0.12 0.00 -0.08 0.03 0.08 0.09 0.03 -0.02 0.01 28 6 0.01 -0.01 -0.00 0.04 -0.00 0.18 0.10 -0.01 0.03 29 1 -0.15 0.01 -0.05 -0.12 0.07 0.15 -0.23 0.04 -0.06 30 1 0.15 -0.03 -0.13 0.17 -0.08 0.07 0.37 -0.09 -0.22 31 1 0.07 -0.01 0.17 0.09 -0.01 0.38 0.21 0.01 0.39 32 1 0.12 -0.01 0.08 -0.00 -0.08 0.08 0.03 0.01 0.00 33 6 0.14 -0.02 0.10 -0.02 -0.09 -0.05 -0.03 0.02 -0.02 34 1 0.18 -0.02 0.15 -0.03 -0.12 -0.02 -0.02 0.03 -0.02 35 1 0.18 -0.02 0.06 -0.04 -0.13 -0.08 -0.05 0.01 -0.02 36 1 0.10 -0.01 0.15 -0.02 -0.07 -0.10 -0.04 0.03 -0.03 37 1 -0.01 0.01 -0.02 -0.00 0.00 -0.13 -0.05 -0.00 0.04 38 1 0.01 -0.01 -0.02 0.00 -0.00 -0.13 -0.05 -0.00 -0.04 39 6 -0.14 0.02 0.10 0.02 0.09 -0.05 -0.03 0.02 0.02 40 1 -0.10 0.01 0.15 0.02 0.07 -0.10 -0.04 0.03 0.03 41 1 -0.18 0.02 0.15 0.03 0.12 -0.02 -0.02 0.03 0.02 42 1 -0.18 0.02 0.06 0.04 0.13 -0.08 -0.05 0.01 0.02 43 1 -0.12 0.01 0.08 0.00 0.08 0.08 0.03 0.01 -0.00 44 1 0.15 -0.01 -0.05 0.12 -0.07 0.15 -0.23 0.04 0.06 45 1 -0.15 0.03 -0.13 -0.17 0.08 0.07 0.37 -0.09 0.22 46 1 -0.07 0.01 0.17 -0.09 0.01 0.38 0.21 0.01 -0.39 4 5 6 A B B Frequencies -- 27.2771 29.2514 59.0220 Red. masses -- 1.1310 1.7868 3.8664 Frc consts -- 0.0005 0.0009 0.0079 IR Inten -- 0.1237 1.1712 11.2986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.10 -0.01 -0.03 -0.03 0.01 -0.10 2 6 0.01 0.00 -0.01 0.06 -0.01 -0.01 -0.02 0.00 -0.02 3 6 0.02 -0.01 -0.02 0.04 0.01 -0.01 0.01 -0.05 -0.01 4 6 0.02 -0.01 -0.01 -0.00 0.02 0.00 0.02 -0.05 0.05 5 6 0.00 0.00 0.01 -0.03 0.00 0.01 0.01 0.01 0.10 6 6 -0.01 0.01 0.01 -0.02 -0.01 0.01 -0.02 0.06 0.09 7 6 -0.00 0.01 -0.00 0.03 -0.02 -0.01 -0.03 0.06 0.03 8 1 -0.01 0.02 -0.01 0.05 -0.03 -0.01 -0.04 0.10 0.01 9 6 -0.02 0.02 0.02 -0.05 -0.02 0.02 -0.04 0.08 0.12 10 1 -0.03 0.02 0.02 -0.03 -0.02 0.01 0.10 0.14 0.05 11 1 -0.02 0.02 0.02 -0.08 0.00 0.02 -0.12 0.19 0.23 12 1 -0.01 0.02 0.03 -0.06 -0.06 0.03 -0.11 -0.07 0.09 13 7 0.00 0.00 0.02 -0.06 0.01 0.02 0.02 -0.00 0.18 14 6 0.00 -0.00 0.03 -0.07 0.00 -0.00 0.03 0.01 -0.02 15 6 -0.00 0.00 0.03 -0.07 0.00 0.00 0.03 0.01 0.02 16 7 -0.00 -0.00 0.02 -0.06 0.01 -0.02 0.02 -0.00 -0.18 17 6 -0.00 -0.00 0.01 -0.03 0.00 -0.01 0.01 0.01 -0.10 18 6 -0.02 0.01 -0.01 -0.00 0.02 -0.00 0.02 -0.05 -0.05 19 6 -0.02 0.01 -0.02 0.04 0.01 0.01 0.01 -0.05 0.01 20 6 -0.01 -0.00 -0.01 0.06 -0.01 0.01 -0.02 0.00 0.02 21 6 0.00 -0.01 -0.00 0.03 -0.02 0.01 -0.03 0.06 -0.03 22 6 0.01 -0.01 0.01 -0.02 -0.01 -0.01 -0.02 0.06 -0.09 23 6 0.02 -0.02 0.02 -0.05 -0.02 -0.02 -0.04 0.08 -0.12 24 1 0.02 -0.02 0.02 -0.08 0.00 -0.02 -0.12 0.19 -0.23 25 1 0.01 -0.02 0.03 -0.06 -0.06 -0.03 -0.11 -0.07 -0.09 26 1 0.03 -0.02 0.02 -0.03 -0.02 -0.01 0.10 0.14 -0.05 27 1 0.01 -0.02 -0.01 0.05 -0.03 0.01 -0.04 0.10 -0.01 28 6 0.01 -0.00 -0.02 0.10 -0.01 0.03 -0.03 0.01 0.10 29 1 -0.36 0.04 -0.13 0.45 -0.06 0.13 0.01 0.05 0.13 30 1 0.31 -0.05 -0.30 -0.15 -0.00 0.28 -0.07 -0.02 0.14 31 1 0.12 -0.01 0.36 0.02 0.02 -0.32 -0.05 -0.01 0.08 32 1 -0.03 0.02 -0.03 0.07 0.02 0.02 0.02 -0.09 0.05 33 6 -0.03 0.02 -0.01 -0.02 0.03 -0.00 0.05 -0.12 -0.07 34 1 -0.04 0.02 -0.03 0.01 0.04 0.01 0.07 -0.16 -0.01 35 1 -0.04 0.03 0.01 -0.03 0.00 -0.02 0.07 -0.16 -0.13 36 1 -0.02 0.01 -0.02 -0.04 0.06 -0.01 0.04 -0.09 -0.09 37 1 -0.00 0.00 0.03 -0.07 -0.01 0.03 0.02 0.03 0.21 38 1 0.00 -0.00 0.03 -0.07 -0.01 -0.03 0.02 0.03 -0.21 39 6 0.03 -0.02 -0.01 -0.02 0.03 0.00 0.05 -0.12 0.07 40 1 0.02 -0.01 -0.02 -0.04 0.06 0.01 0.04 -0.09 0.09 41 1 0.04 -0.02 -0.03 0.01 0.04 -0.01 0.07 -0.16 0.01 42 1 0.04 -0.03 0.01 -0.03 0.00 0.02 0.07 -0.16 0.13 43 1 0.03 -0.02 -0.03 0.07 0.02 -0.02 0.02 -0.09 -0.05 44 1 0.36 -0.04 -0.13 0.45 -0.06 -0.13 0.01 0.05 -0.13 45 1 -0.31 0.05 -0.30 -0.15 -0.00 -0.28 -0.07 -0.02 -0.14 46 1 -0.12 0.01 0.36 0.02 0.02 0.32 -0.05 -0.01 -0.08 7 8 9 A B A Frequencies -- 59.8525 102.9133 135.3786 Red. masses -- 3.7724 2.3109 2.0792 Frc consts -- 0.0080 0.0144 0.0225 IR Inten -- 0.0832 22.7625 0.6543 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.07 -0.05 0.06 -0.02 -0.06 -0.02 -0.06 0.02 2 6 0.05 -0.05 -0.01 0.00 -0.01 -0.01 -0.00 -0.06 0.01 3 6 -0.01 -0.02 0.01 -0.02 -0.01 0.01 0.02 -0.06 -0.01 4 6 -0.08 -0.01 0.02 -0.03 -0.01 0.03 0.01 -0.06 -0.00 5 6 -0.09 -0.03 0.01 0.01 -0.01 0.00 -0.02 -0.04 0.02 6 6 -0.07 -0.06 0.01 -0.02 0.00 0.03 0.01 -0.06 0.00 7 6 0.00 -0.07 -0.00 -0.02 0.00 0.01 0.01 -0.06 0.00 8 1 0.03 -0.09 -0.01 -0.03 0.01 0.02 0.02 -0.05 -0.01 9 6 -0.13 -0.08 0.03 -0.06 0.03 0.07 0.07 -0.07 -0.04 10 1 -0.14 -0.09 0.04 -0.33 0.00 0.15 0.06 -0.09 -0.02 11 1 -0.17 -0.07 0.01 0.05 -0.12 -0.10 0.12 -0.11 -0.05 12 1 -0.13 -0.11 0.07 0.07 0.25 0.20 0.08 -0.01 -0.08 13 7 -0.07 -0.04 -0.02 0.07 -0.01 -0.08 -0.04 -0.03 0.03 14 6 -0.04 0.01 -0.05 0.10 0.01 0.07 -0.02 -0.00 -0.00 15 6 0.04 -0.01 -0.05 0.10 0.01 -0.07 0.02 0.00 -0.00 16 7 0.07 0.04 -0.02 0.07 -0.01 0.08 0.04 0.03 0.03 17 6 0.09 0.03 0.01 0.01 -0.01 -0.00 0.02 0.04 0.02 18 6 0.08 0.01 0.02 -0.03 -0.01 -0.03 -0.01 0.06 -0.00 19 6 0.01 0.02 0.01 -0.02 -0.01 -0.01 -0.02 0.06 -0.01 20 6 -0.05 0.05 -0.01 0.00 -0.01 0.01 0.00 0.06 0.01 21 6 -0.00 0.07 -0.00 -0.02 0.00 -0.01 -0.01 0.06 0.00 22 6 0.07 0.06 0.01 -0.02 0.00 -0.03 -0.01 0.06 0.00 23 6 0.13 0.08 0.03 -0.06 0.03 -0.07 -0.07 0.07 -0.04 24 1 0.17 0.07 0.01 0.05 -0.12 0.10 -0.12 0.11 -0.05 25 1 0.13 0.11 0.07 0.07 0.25 -0.20 -0.08 0.01 -0.08 26 1 0.14 0.09 0.04 -0.33 0.00 -0.15 -0.06 0.09 -0.02 27 1 -0.03 0.09 -0.01 -0.03 0.01 -0.02 -0.02 0.05 -0.01 28 6 -0.16 0.07 -0.05 0.06 -0.02 0.06 0.02 0.06 0.02 29 1 -0.29 0.08 -0.09 0.11 0.00 0.08 0.05 0.06 0.03 30 1 -0.10 0.14 -0.14 0.05 -0.07 0.10 0.01 0.04 0.04 31 1 -0.17 0.00 0.04 0.07 0.01 0.05 0.02 0.07 -0.00 32 1 -0.01 0.00 0.01 -0.03 -0.01 -0.02 -0.04 0.06 -0.03 33 6 0.13 -0.02 0.05 -0.08 -0.00 -0.06 -0.04 0.09 -0.02 34 1 0.13 -0.04 0.07 -0.12 0.00 -0.10 -0.29 0.09 -0.24 35 1 0.18 -0.01 0.02 -0.10 0.02 -0.01 -0.02 0.35 0.20 36 1 0.14 -0.04 0.07 -0.04 -0.02 -0.09 0.17 -0.16 -0.01 37 1 0.05 -0.06 -0.06 0.10 0.03 -0.28 0.02 -0.02 -0.03 38 1 -0.05 0.06 -0.06 0.10 0.03 0.28 -0.02 0.02 -0.03 39 6 -0.13 0.02 0.05 -0.08 -0.00 0.06 0.04 -0.09 -0.02 40 1 -0.14 0.04 0.07 -0.04 -0.02 0.09 -0.17 0.16 -0.01 41 1 -0.13 0.04 0.07 -0.12 0.00 0.10 0.29 -0.09 -0.24 42 1 -0.18 0.01 0.02 -0.10 0.02 0.01 0.02 -0.35 0.20 43 1 0.01 -0.00 0.01 -0.03 -0.01 0.02 0.04 -0.06 -0.03 44 1 0.29 -0.08 -0.09 0.11 0.00 -0.08 -0.05 -0.06 0.03 45 1 0.10 -0.14 -0.14 0.05 -0.07 -0.10 -0.01 -0.04 0.04 46 1 0.17 -0.00 0.04 0.07 0.01 -0.05 -0.02 -0.07 -0.00 10 11 12 B A A Frequencies -- 136.2449 139.3204 145.1788 Red. masses -- 1.0697 1.3975 1.1463 Frc consts -- 0.0117 0.0160 0.0142 IR Inten -- 0.0710 1.6958 1.8953 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.00 -0.04 -0.00 0.02 -0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.03 0.00 -0.00 0.00 0.00 3 6 -0.02 0.00 0.01 -0.02 -0.03 0.01 -0.00 0.01 -0.00 4 6 -0.01 0.00 0.00 -0.01 -0.03 0.01 -0.01 0.01 -0.00 5 6 0.00 -0.00 -0.01 -0.02 -0.02 0.02 -0.01 -0.00 -0.00 6 6 0.00 -0.00 -0.01 0.01 -0.03 0.00 -0.02 -0.00 -0.00 7 6 0.01 -0.00 -0.01 0.01 -0.03 -0.00 -0.02 -0.00 0.01 8 1 0.01 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 -0.01 0.01 9 6 -0.03 -0.01 0.00 0.03 -0.04 -0.02 0.02 0.01 -0.01 10 1 0.09 0.02 -0.04 0.08 -0.03 -0.03 -0.33 -0.07 0.12 11 1 -0.11 0.08 0.08 0.03 -0.02 0.01 0.23 -0.24 -0.24 12 1 -0.09 -0.14 -0.01 0.01 -0.06 -0.05 0.20 0.36 0.08 13 7 0.01 -0.00 -0.00 -0.02 -0.02 0.02 -0.01 -0.00 -0.02 14 6 0.02 0.00 -0.02 -0.01 -0.00 0.01 -0.00 0.00 0.05 15 6 0.02 0.00 0.02 0.01 0.00 0.01 0.00 -0.00 0.05 16 7 0.01 -0.00 0.00 0.02 0.02 0.02 0.01 0.00 -0.02 17 6 0.00 -0.00 0.01 0.02 0.02 0.02 0.01 0.00 -0.00 18 6 -0.01 0.00 -0.00 0.01 0.03 0.01 0.01 -0.01 -0.00 19 6 -0.02 0.00 -0.01 0.02 0.03 0.01 0.00 -0.01 -0.00 20 6 -0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.00 0.00 21 6 0.01 -0.00 0.01 -0.01 0.03 -0.00 0.02 0.00 0.01 22 6 0.00 -0.00 0.01 -0.01 0.03 0.00 0.02 0.00 -0.00 23 6 -0.03 -0.01 -0.00 -0.03 0.04 -0.02 -0.02 -0.01 -0.01 24 1 -0.11 0.08 -0.08 -0.03 0.02 0.01 -0.23 0.24 -0.24 25 1 -0.09 -0.14 0.01 -0.01 0.06 -0.05 -0.20 -0.36 0.08 26 1 0.09 0.02 0.04 -0.08 0.03 -0.03 0.33 0.07 0.12 27 1 0.01 -0.01 0.01 -0.03 0.03 -0.02 0.02 0.01 0.01 28 6 0.01 -0.00 0.00 -0.00 0.04 -0.00 -0.02 0.00 0.00 29 1 0.03 -0.00 0.01 -0.01 0.03 -0.01 -0.03 0.01 -0.00 30 1 -0.00 -0.01 0.02 -0.00 0.04 -0.01 -0.03 0.02 0.00 31 1 0.01 0.01 -0.01 -0.01 0.03 -0.00 -0.03 -0.01 -0.01 32 1 -0.03 0.01 -0.02 0.02 0.03 0.01 -0.01 -0.01 -0.00 33 6 0.00 0.01 0.01 -0.05 0.05 -0.03 -0.00 -0.02 -0.02 34 1 -0.28 -0.00 -0.22 0.22 0.07 0.17 0.01 -0.03 -0.00 35 1 0.07 0.31 0.23 -0.17 -0.27 -0.22 -0.01 -0.05 -0.04 36 1 0.24 -0.29 0.04 -0.29 0.36 -0.09 -0.01 0.01 -0.04 37 1 0.02 0.01 0.05 0.01 -0.01 -0.01 0.00 -0.01 0.11 38 1 0.02 0.01 -0.05 -0.01 0.01 -0.01 -0.00 0.01 0.11 39 6 0.00 0.01 -0.01 0.05 -0.05 -0.03 0.00 0.02 -0.02 40 1 0.24 -0.29 -0.04 0.29 -0.36 -0.09 0.01 -0.01 -0.04 41 1 -0.28 -0.00 0.22 -0.22 -0.07 0.17 -0.01 0.03 -0.00 42 1 0.07 0.31 -0.23 0.17 0.27 -0.22 0.01 0.05 -0.04 43 1 -0.03 0.01 0.02 -0.02 -0.03 0.01 0.01 0.01 -0.00 44 1 0.03 -0.00 -0.01 0.01 -0.03 -0.01 0.03 -0.01 -0.00 45 1 -0.00 -0.01 -0.02 0.00 -0.04 -0.01 0.03 -0.02 0.00 46 1 0.01 0.01 0.01 0.01 -0.03 -0.00 0.03 0.01 -0.01 13 14 15 B A B Frequencies -- 147.6642 176.7831 186.2721 Red. masses -- 1.6094 3.4187 2.3749 Frc consts -- 0.0207 0.0629 0.0486 IR Inten -- 5.1436 11.8629 8.1624 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.02 -0.10 -0.02 0.10 0.10 -0.02 -0.06 2 6 -0.01 0.00 0.01 0.06 -0.04 -0.04 -0.07 0.01 0.04 3 6 -0.01 -0.01 0.01 0.06 -0.02 -0.06 -0.09 0.01 0.06 4 6 -0.01 -0.00 0.02 0.03 -0.02 -0.05 -0.05 0.01 0.02 5 6 -0.04 0.00 0.04 0.03 -0.03 -0.06 -0.03 0.00 0.00 6 6 -0.02 0.00 0.03 0.06 -0.04 -0.06 -0.04 0.00 0.02 7 6 -0.01 0.01 0.01 0.09 -0.05 -0.07 -0.08 0.00 0.05 8 1 0.00 0.01 0.00 0.08 -0.06 -0.06 -0.05 -0.00 0.03 9 6 0.08 0.02 -0.01 -0.08 -0.03 0.02 0.05 -0.02 -0.05 10 1 -0.16 -0.04 0.08 -0.13 -0.01 0.01 0.29 0.00 -0.11 11 1 0.28 -0.19 -0.17 -0.15 0.01 -0.01 -0.01 0.08 0.11 12 1 0.21 0.32 0.00 -0.07 -0.10 0.13 -0.06 -0.17 -0.19 13 7 -0.05 0.00 0.03 -0.01 -0.01 -0.01 0.03 -0.01 -0.03 14 6 -0.06 -0.00 0.02 -0.01 -0.01 0.17 0.05 0.02 0.00 15 6 -0.06 -0.00 -0.02 0.01 0.01 0.17 0.05 0.02 -0.00 16 7 -0.05 0.00 -0.03 0.01 0.01 -0.01 0.03 -0.01 0.03 17 6 -0.04 0.00 -0.04 -0.03 0.03 -0.06 -0.03 0.00 -0.00 18 6 -0.01 -0.00 -0.02 -0.03 0.02 -0.05 -0.05 0.01 -0.02 19 6 -0.01 -0.01 -0.01 -0.06 0.02 -0.06 -0.09 0.01 -0.06 20 6 -0.01 0.00 -0.01 -0.06 0.04 -0.04 -0.07 0.01 -0.04 21 6 -0.01 0.01 -0.01 -0.09 0.05 -0.07 -0.08 0.00 -0.05 22 6 -0.02 0.00 -0.03 -0.06 0.04 -0.06 -0.04 0.00 -0.02 23 6 0.08 0.02 0.01 0.08 0.03 0.02 0.05 -0.02 0.05 24 1 0.28 -0.19 0.17 0.15 -0.01 -0.01 -0.01 0.08 -0.11 25 1 0.21 0.32 -0.00 0.07 0.10 0.13 -0.06 -0.17 0.19 26 1 -0.16 -0.04 -0.08 0.13 0.01 0.01 0.29 0.00 0.11 27 1 0.00 0.01 -0.00 -0.08 0.06 -0.06 -0.05 -0.00 -0.03 28 6 0.02 -0.00 0.02 0.10 0.02 0.10 0.10 -0.02 0.06 29 1 0.03 0.01 0.03 0.19 0.08 0.15 0.20 0.01 0.10 30 1 0.03 -0.04 0.03 0.09 -0.15 0.17 0.10 -0.17 0.12 31 1 0.03 0.01 0.04 0.15 0.10 0.10 0.16 0.08 0.05 32 1 0.01 -0.01 0.01 -0.03 0.01 -0.02 -0.07 0.02 -0.05 33 6 0.07 -0.02 0.03 0.08 -0.01 0.01 0.05 0.00 0.05 34 1 -0.05 -0.03 -0.05 0.15 -0.03 0.10 0.17 0.00 0.16 35 1 0.16 0.15 0.10 0.15 -0.04 -0.08 0.11 -0.06 -0.06 36 1 0.17 -0.18 0.10 0.02 0.01 0.08 -0.05 0.07 0.13 37 1 -0.06 -0.01 -0.05 0.01 -0.00 0.25 0.05 0.03 -0.03 38 1 -0.06 -0.01 0.05 -0.01 0.00 0.25 0.05 0.03 0.03 39 6 0.07 -0.02 -0.03 -0.08 0.01 0.01 0.05 0.00 -0.05 40 1 0.17 -0.18 -0.10 -0.02 -0.01 0.08 -0.05 0.07 -0.13 41 1 -0.05 -0.03 0.05 -0.15 0.03 0.10 0.17 0.00 -0.16 42 1 0.16 0.15 -0.10 -0.15 0.04 -0.08 0.11 -0.06 0.06 43 1 0.01 -0.01 -0.01 0.03 -0.01 -0.02 -0.07 0.02 0.05 44 1 0.03 0.01 -0.03 -0.19 -0.08 0.15 0.20 0.01 -0.10 45 1 0.03 -0.04 -0.03 -0.09 0.15 0.17 0.10 -0.17 -0.12 46 1 0.03 0.01 -0.04 -0.15 -0.10 0.10 0.16 0.08 -0.05 16 17 18 A B A Frequencies -- 187.7859 219.9382 227.7618 Red. masses -- 2.6567 2.2204 2.8957 Frc consts -- 0.0552 0.0633 0.0885 IR Inten -- 0.5009 20.2551 0.0075 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.01 -0.03 0.00 -0.01 0.00 -0.00 0.01 2 6 -0.03 0.02 0.02 0.01 -0.00 -0.01 0.01 -0.00 -0.01 3 6 -0.05 0.04 0.02 -0.04 -0.00 0.03 0.15 -0.02 -0.11 4 6 -0.05 0.03 -0.01 -0.01 -0.00 0.03 0.05 -0.01 -0.04 5 6 -0.06 0.01 -0.01 -0.01 -0.01 0.03 -0.01 -0.00 0.00 6 6 -0.03 0.00 -0.03 0.04 -0.00 -0.00 -0.06 0.01 0.03 7 6 -0.02 -0.00 -0.01 0.08 -0.00 -0.05 -0.14 0.01 0.09 8 1 0.02 -0.02 -0.02 0.13 -0.00 -0.08 -0.24 0.02 0.16 9 6 0.03 0.00 -0.06 0.01 0.05 0.05 0.07 -0.01 -0.05 10 1 0.28 0.05 -0.15 0.15 0.14 -0.04 0.22 -0.01 -0.08 11 1 -0.04 0.13 0.12 -0.09 0.18 0.20 0.12 -0.00 0.04 12 1 -0.08 -0.17 -0.18 -0.06 -0.12 0.06 0.03 -0.01 -0.21 13 7 -0.05 -0.01 0.01 -0.04 -0.00 -0.06 -0.01 -0.00 0.01 14 6 -0.03 0.01 0.17 -0.06 -0.03 0.14 -0.01 0.00 0.02 15 6 0.03 -0.01 0.17 -0.06 -0.03 -0.14 0.01 -0.00 0.02 16 7 0.05 0.01 0.01 -0.04 -0.00 0.06 0.01 0.00 0.01 17 6 0.06 -0.01 -0.01 -0.01 -0.01 -0.03 0.01 0.00 0.00 18 6 0.05 -0.03 -0.01 -0.01 -0.00 -0.03 -0.05 0.01 -0.04 19 6 0.05 -0.04 0.02 -0.04 -0.00 -0.03 -0.15 0.02 -0.11 20 6 0.03 -0.02 0.02 0.01 -0.00 0.01 -0.01 0.00 -0.01 21 6 0.02 0.00 -0.01 0.08 -0.00 0.05 0.14 -0.01 0.09 22 6 0.03 -0.00 -0.03 0.04 -0.00 0.00 0.06 -0.01 0.03 23 6 -0.03 -0.00 -0.06 0.01 0.05 -0.05 -0.07 0.01 -0.05 24 1 0.04 -0.13 0.12 -0.09 0.18 -0.20 -0.12 0.00 0.04 25 1 0.08 0.17 -0.18 -0.06 -0.12 -0.06 -0.03 0.01 -0.21 26 1 -0.28 -0.05 -0.15 0.15 0.14 0.04 -0.22 0.01 -0.08 27 1 -0.02 0.02 -0.02 0.13 -0.00 0.08 0.24 -0.02 0.16 28 6 -0.06 -0.01 0.01 -0.03 0.00 0.01 -0.00 0.00 0.01 29 1 -0.10 0.01 -0.00 -0.06 0.02 0.00 -0.01 0.02 0.02 30 1 -0.06 0.05 -0.01 -0.03 0.03 -0.00 0.00 -0.01 0.01 31 1 -0.09 -0.07 0.02 -0.05 -0.03 0.02 -0.00 -0.00 0.03 32 1 0.04 -0.05 0.02 -0.07 -0.01 -0.05 -0.25 0.03 -0.18 33 6 -0.02 -0.08 -0.09 0.04 -0.00 0.01 0.08 -0.02 0.04 34 1 -0.14 -0.12 -0.15 0.09 -0.00 0.04 0.19 -0.04 0.15 35 1 -0.06 -0.05 -0.02 0.09 -0.00 -0.03 0.17 -0.07 -0.09 36 1 0.08 -0.13 -0.19 0.02 -0.01 0.07 -0.00 0.01 0.12 37 1 0.04 -0.03 0.26 -0.05 -0.07 -0.47 0.01 -0.01 0.02 38 1 -0.04 0.03 0.26 -0.05 -0.07 0.47 -0.01 0.01 0.02 39 6 0.02 0.08 -0.09 0.04 -0.00 -0.01 -0.08 0.02 0.04 40 1 -0.08 0.13 -0.19 0.02 -0.01 -0.07 0.00 -0.01 0.12 41 1 0.14 0.12 -0.15 0.09 -0.00 -0.04 -0.19 0.04 0.15 42 1 0.06 0.05 -0.02 0.09 -0.00 0.03 -0.17 0.07 -0.09 43 1 -0.04 0.05 0.02 -0.07 -0.01 0.05 0.25 -0.03 -0.18 44 1 0.10 -0.01 -0.00 -0.06 0.02 -0.00 0.01 -0.02 0.02 45 1 0.06 -0.05 -0.01 -0.03 0.03 0.00 -0.00 0.01 0.01 46 1 0.09 0.07 0.02 -0.05 -0.03 -0.02 0.00 0.00 0.03 19 20 21 B A B Frequencies -- 228.8888 247.3420 275.4821 Red. masses -- 2.5279 4.1235 2.5215 Frc consts -- 0.0780 0.1486 0.1127 IR Inten -- 3.6609 8.4380 0.1969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 0.07 -0.05 -0.03 0.10 -0.01 0.15 2 6 0.01 -0.00 -0.01 -0.08 -0.03 0.05 -0.02 0.01 -0.04 3 6 0.12 -0.02 -0.08 -0.07 -0.01 0.03 -0.03 0.02 -0.05 4 6 0.05 -0.01 -0.02 0.03 -0.02 -0.03 -0.02 0.00 -0.03 5 6 -0.00 -0.01 0.01 0.12 -0.01 -0.09 -0.02 0.01 -0.02 6 6 -0.04 0.01 0.04 0.03 -0.02 -0.01 -0.02 0.01 -0.03 7 6 -0.12 0.01 0.08 -0.08 -0.02 0.06 -0.03 -0.00 -0.05 8 1 -0.21 0.03 0.13 -0.14 -0.00 0.09 -0.03 0.01 -0.05 9 6 0.08 0.02 -0.02 -0.02 -0.06 -0.01 0.00 0.07 -0.00 10 1 0.29 0.06 -0.09 0.02 -0.07 -0.01 0.01 0.12 -0.04 11 1 0.08 0.08 0.14 -0.09 -0.01 -0.01 0.02 0.08 0.05 12 1 -0.00 -0.07 -0.17 -0.05 -0.14 -0.00 0.00 0.07 0.01 13 7 -0.01 -0.00 -0.04 0.15 0.03 -0.13 -0.01 0.02 -0.02 14 6 -0.03 -0.02 0.07 0.09 -0.03 0.11 -0.00 0.03 0.00 15 6 -0.03 -0.02 -0.07 -0.09 0.03 0.11 -0.00 0.03 -0.00 16 7 -0.01 -0.00 0.04 -0.15 -0.03 -0.13 -0.01 0.02 0.02 17 6 -0.00 -0.01 -0.01 -0.12 0.01 -0.09 -0.02 0.01 0.02 18 6 0.05 -0.01 0.02 -0.03 0.02 -0.03 -0.02 0.00 0.03 19 6 0.12 -0.02 0.08 0.07 0.01 0.03 -0.03 0.02 0.05 20 6 0.01 -0.00 0.01 0.08 0.03 0.05 -0.02 0.01 0.04 21 6 -0.12 0.01 -0.08 0.08 0.02 0.06 -0.03 -0.00 0.05 22 6 -0.04 0.01 -0.04 -0.03 0.02 -0.01 -0.02 0.01 0.03 23 6 0.08 0.02 0.02 0.02 0.06 -0.01 0.00 0.07 0.00 24 1 0.08 0.08 -0.14 0.09 0.01 -0.01 0.02 0.08 -0.05 25 1 -0.00 -0.07 0.17 0.05 0.14 -0.00 0.00 0.07 -0.01 26 1 0.29 0.06 0.09 -0.02 0.07 -0.01 0.01 0.12 0.04 27 1 -0.21 0.03 -0.13 0.14 0.00 0.09 -0.03 0.01 0.05 28 6 -0.01 -0.00 0.00 -0.07 0.05 -0.03 0.10 -0.01 -0.15 29 1 -0.00 -0.00 0.00 -0.16 0.04 -0.06 0.13 -0.20 -0.21 30 1 -0.01 0.01 0.01 -0.07 0.19 -0.08 0.14 0.03 -0.21 31 1 -0.01 -0.01 -0.00 -0.12 -0.05 -0.02 0.15 0.13 -0.24 32 1 0.21 -0.03 0.15 0.10 -0.00 0.06 -0.03 0.01 0.06 33 6 -0.06 0.02 -0.04 0.01 0.10 0.05 0.00 -0.13 -0.03 34 1 -0.15 0.04 -0.14 0.05 0.15 0.02 -0.06 -0.23 0.03 35 1 -0.13 0.06 0.07 0.03 0.15 0.06 0.04 -0.15 -0.08 36 1 0.02 -0.02 -0.11 -0.03 0.08 0.14 0.07 -0.15 -0.10 37 1 -0.02 -0.05 -0.23 -0.12 0.14 0.27 -0.00 0.03 -0.03 38 1 -0.02 -0.05 0.23 0.12 -0.14 0.27 -0.00 0.03 0.03 39 6 -0.06 0.02 0.04 -0.01 -0.10 0.05 0.00 -0.13 0.03 40 1 0.02 -0.02 0.11 0.03 -0.08 0.14 0.07 -0.15 0.10 41 1 -0.15 0.04 0.14 -0.05 -0.15 0.02 -0.06 -0.23 -0.03 42 1 -0.13 0.06 -0.07 -0.03 -0.15 0.06 0.04 -0.15 0.08 43 1 0.21 -0.03 -0.15 -0.10 0.00 0.06 -0.03 0.01 -0.06 44 1 -0.00 -0.00 -0.00 0.16 -0.04 -0.06 0.13 -0.20 0.21 45 1 -0.01 0.01 -0.01 0.07 -0.19 -0.08 0.14 0.03 0.21 46 1 -0.01 -0.01 0.00 0.12 0.05 -0.02 0.15 0.13 0.24 22 23 24 A B B Frequencies -- 277.4020 302.3186 318.1600 Red. masses -- 2.5387 2.7146 4.3293 Frc consts -- 0.1151 0.1462 0.2582 IR Inten -- 0.5982 0.7142 29.0827 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.15 0.02 -0.03 0.05 -0.04 -0.04 0.04 2 6 -0.02 0.01 -0.04 -0.01 -0.02 -0.02 0.08 -0.05 -0.06 3 6 -0.03 0.02 -0.05 -0.01 -0.03 -0.00 0.06 -0.03 -0.06 4 6 -0.02 0.00 -0.02 -0.02 -0.03 -0.00 -0.10 -0.01 0.03 5 6 -0.02 0.01 -0.01 -0.02 -0.05 0.00 -0.16 0.03 0.09 6 6 -0.02 0.02 -0.03 -0.02 -0.01 -0.01 -0.07 -0.01 0.04 7 6 -0.03 0.00 -0.06 -0.01 -0.02 -0.03 0.06 -0.03 -0.03 8 1 -0.02 0.01 -0.06 -0.01 -0.02 -0.04 0.11 -0.03 -0.07 9 6 0.01 0.10 0.01 0.04 0.14 0.07 0.01 -0.07 -0.04 10 1 0.01 0.17 -0.04 0.02 0.26 -0.02 0.10 -0.10 -0.03 11 1 0.04 0.11 0.08 0.10 0.14 0.19 0.03 -0.07 -0.01 12 1 0.02 0.11 0.02 0.06 0.17 0.10 -0.02 -0.06 -0.14 13 7 -0.02 -0.00 -0.00 0.01 -0.07 0.06 0.01 0.02 0.05 14 6 -0.01 0.01 -0.02 0.04 -0.05 -0.04 0.15 0.17 0.07 15 6 0.01 -0.01 -0.02 0.04 -0.05 0.04 0.15 0.17 -0.07 16 7 0.02 0.00 -0.00 0.01 -0.07 -0.06 0.01 0.02 -0.05 17 6 0.02 -0.01 -0.01 -0.02 -0.05 -0.00 -0.16 0.03 -0.09 18 6 0.02 -0.00 -0.02 -0.02 -0.03 0.00 -0.10 -0.01 -0.03 19 6 0.03 -0.02 -0.05 -0.01 -0.03 0.00 0.06 -0.03 0.06 20 6 0.02 -0.01 -0.04 -0.01 -0.02 0.02 0.08 -0.05 0.06 21 6 0.03 -0.00 -0.06 -0.01 -0.02 0.03 0.06 -0.03 0.03 22 6 0.02 -0.02 -0.03 -0.02 -0.01 0.01 -0.07 -0.01 -0.04 23 6 -0.01 -0.10 0.01 0.04 0.14 -0.07 0.01 -0.07 0.04 24 1 -0.04 -0.11 0.08 0.10 0.14 -0.19 0.03 -0.07 0.01 25 1 -0.02 -0.11 0.02 0.06 0.17 -0.10 -0.02 -0.06 0.14 26 1 -0.01 -0.17 -0.04 0.02 0.26 0.02 0.10 -0.10 0.03 27 1 0.02 -0.01 -0.06 -0.01 -0.02 0.04 0.11 -0.03 0.07 28 6 -0.10 -0.00 0.15 0.02 -0.03 -0.05 -0.04 -0.04 -0.04 29 1 -0.13 0.20 0.22 0.03 -0.10 -0.07 -0.13 -0.08 -0.08 30 1 -0.14 -0.05 0.21 0.04 -0.00 -0.07 -0.05 0.12 -0.09 31 1 -0.16 -0.15 0.24 0.04 0.01 -0.08 -0.09 -0.12 -0.05 32 1 0.04 -0.01 -0.06 -0.01 -0.04 0.01 0.14 -0.02 0.10 33 6 -0.00 0.10 0.02 -0.04 0.12 0.09 -0.02 0.01 0.06 34 1 0.05 0.18 -0.04 0.05 0.24 0.02 0.04 0.03 0.08 35 1 -0.03 0.12 0.06 -0.08 0.14 0.14 0.06 0.04 0.02 36 1 -0.05 0.12 0.07 -0.13 0.15 0.19 -0.06 -0.01 0.16 37 1 0.01 -0.02 -0.04 0.03 -0.03 0.16 0.11 0.31 -0.15 38 1 -0.01 0.02 -0.04 0.03 -0.03 -0.16 0.11 0.31 0.15 39 6 0.00 -0.10 0.02 -0.04 0.12 -0.09 -0.02 0.01 -0.06 40 1 0.05 -0.12 0.07 -0.13 0.15 -0.19 -0.06 -0.01 -0.16 41 1 -0.05 -0.18 -0.04 0.05 0.24 -0.02 0.04 0.03 -0.08 42 1 0.03 -0.12 0.06 -0.08 0.14 -0.14 0.06 0.04 -0.02 43 1 -0.04 0.01 -0.06 -0.01 -0.04 -0.01 0.14 -0.02 -0.10 44 1 0.13 -0.20 0.22 0.03 -0.10 0.07 -0.13 -0.08 0.08 45 1 0.14 0.05 0.21 0.04 -0.00 0.07 -0.05 0.12 0.09 46 1 0.16 0.15 0.24 0.04 0.01 0.08 -0.09 -0.12 0.05 25 26 27 A A B Frequencies -- 324.2942 386.0343 401.5542 Red. masses -- 2.9336 3.9727 4.2039 Frc consts -- 0.1818 0.3488 0.3994 IR Inten -- 2.0748 20.0373 8.2821 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.01 0.04 -0.05 0.03 -0.04 -0.12 -0.04 2 6 -0.01 -0.07 0.01 -0.09 -0.02 0.01 -0.00 -0.09 0.05 3 6 -0.01 -0.06 0.01 -0.05 -0.04 -0.00 0.00 -0.00 0.00 4 6 0.00 -0.05 -0.00 0.04 -0.06 -0.06 0.00 0.03 -0.04 5 6 0.02 -0.05 -0.01 0.08 -0.00 -0.03 0.01 0.05 -0.03 6 6 0.02 -0.05 0.02 0.05 0.02 -0.04 0.04 -0.07 0.03 7 6 -0.01 -0.06 0.00 -0.03 0.02 -0.01 0.01 -0.07 0.05 8 1 -0.03 -0.04 0.00 -0.05 0.05 -0.01 -0.00 -0.05 0.05 9 6 0.08 0.13 0.13 -0.03 -0.02 -0.03 0.08 0.05 0.12 10 1 0.09 0.30 -0.00 -0.12 -0.06 0.02 0.06 0.18 0.02 11 1 0.12 0.17 0.31 -0.06 -0.03 -0.14 0.11 0.07 0.25 12 1 0.08 0.11 0.17 -0.01 0.00 0.03 0.09 0.05 0.18 13 7 0.02 -0.03 -0.08 0.07 0.00 0.24 -0.06 0.10 -0.13 14 6 0.02 -0.02 -0.03 0.04 -0.01 -0.01 -0.03 0.15 -0.12 15 6 -0.02 0.02 -0.03 -0.04 0.01 -0.01 -0.03 0.15 0.12 16 7 -0.02 0.03 -0.08 -0.07 -0.00 0.24 -0.06 0.10 0.13 17 6 -0.02 0.05 -0.01 -0.08 0.00 -0.03 0.01 0.05 0.03 18 6 -0.00 0.05 -0.00 -0.04 0.06 -0.06 0.00 0.03 0.04 19 6 0.01 0.06 0.01 0.05 0.04 -0.00 0.00 -0.00 -0.00 20 6 0.01 0.07 0.01 0.09 0.02 0.01 -0.00 -0.09 -0.05 21 6 0.01 0.06 0.00 0.03 -0.02 -0.01 0.01 -0.07 -0.05 22 6 -0.02 0.05 0.02 -0.05 -0.02 -0.04 0.04 -0.07 -0.03 23 6 -0.08 -0.13 0.13 0.03 0.02 -0.03 0.08 0.05 -0.12 24 1 -0.12 -0.17 0.31 0.06 0.03 -0.14 0.11 0.07 -0.25 25 1 -0.08 -0.11 0.17 0.01 -0.00 0.03 0.09 0.05 -0.18 26 1 -0.09 -0.30 -0.00 0.12 0.06 0.02 0.06 0.18 -0.02 27 1 0.03 0.04 0.00 0.05 -0.05 -0.01 -0.00 -0.05 -0.05 28 6 0.01 0.09 -0.01 -0.04 0.05 0.03 -0.04 -0.12 0.04 29 1 0.01 0.07 -0.01 -0.11 0.12 0.04 -0.04 -0.01 0.08 30 1 0.01 0.10 -0.01 -0.07 0.13 0.04 -0.06 -0.16 0.08 31 1 0.01 0.09 -0.01 -0.11 -0.09 0.06 -0.06 -0.18 0.09 32 1 0.01 0.05 0.02 0.09 0.05 0.01 0.03 0.07 -0.04 33 6 0.03 -0.08 -0.06 0.06 -0.07 -0.08 -0.00 -0.03 -0.00 34 1 -0.04 -0.18 0.01 0.01 -0.18 0.02 -0.04 -0.07 0.02 35 1 0.08 -0.10 -0.12 0.16 -0.07 -0.18 -0.00 -0.04 -0.01 36 1 0.10 -0.10 -0.13 0.12 -0.11 -0.11 0.03 -0.03 -0.05 37 1 -0.02 0.02 0.04 -0.05 0.05 -0.32 -0.05 0.21 0.20 38 1 0.02 -0.02 0.04 0.05 -0.05 -0.32 -0.05 0.21 -0.20 39 6 -0.03 0.08 -0.06 -0.06 0.07 -0.08 -0.00 -0.03 0.00 40 1 -0.10 0.10 -0.13 -0.12 0.11 -0.11 0.03 -0.03 0.05 41 1 0.04 0.18 0.01 -0.01 0.18 0.02 -0.04 -0.07 -0.02 42 1 -0.08 0.10 -0.12 -0.16 0.07 -0.18 -0.00 -0.04 0.01 43 1 -0.01 -0.05 0.02 -0.09 -0.05 0.01 0.03 0.07 0.04 44 1 -0.01 -0.07 -0.01 0.11 -0.12 0.04 -0.04 -0.01 -0.08 45 1 -0.01 -0.10 -0.01 0.07 -0.13 0.04 -0.06 -0.16 -0.08 46 1 -0.01 -0.09 -0.01 0.11 0.09 0.06 -0.06 -0.18 -0.09 28 29 30 B A B Frequencies -- 431.0815 433.0972 511.0343 Red. masses -- 4.7006 4.3823 3.5646 Frc consts -- 0.5147 0.4843 0.5485 IR Inten -- 1.6304 0.0197 1.7439 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 0.02 -0.00 -0.03 0.04 -0.00 0.03 -0.01 2 6 -0.13 -0.06 0.04 0.09 -0.03 -0.11 0.03 0.01 0.13 3 6 -0.05 -0.04 -0.03 0.00 -0.04 -0.04 0.04 0.00 0.11 4 6 0.07 -0.05 -0.10 -0.14 -0.02 0.08 0.08 -0.02 -0.12 5 6 0.09 0.05 -0.02 -0.06 0.03 0.08 -0.05 -0.02 -0.05 6 6 0.13 0.02 -0.03 -0.08 0.05 0.08 -0.11 0.00 -0.03 7 6 -0.01 0.02 0.02 0.02 0.02 -0.02 0.08 -0.02 0.04 8 1 -0.05 0.09 0.00 0.03 0.07 -0.06 0.21 -0.15 0.03 9 6 -0.00 -0.04 -0.00 -0.01 -0.04 -0.02 -0.04 0.09 -0.07 10 1 -0.08 -0.08 0.04 0.07 -0.13 0.03 0.00 0.15 -0.13 11 1 -0.10 -0.01 -0.11 0.02 -0.07 -0.05 0.06 0.06 0.04 12 1 0.00 -0.10 0.11 -0.03 -0.01 -0.15 -0.02 0.15 -0.14 13 7 -0.01 0.09 0.16 0.19 0.03 -0.01 -0.03 -0.04 0.05 14 6 -0.02 0.09 0.15 0.13 -0.03 0.00 0.04 0.03 0.05 15 6 -0.02 0.09 -0.15 -0.13 0.03 0.00 0.04 0.03 -0.05 16 7 -0.01 0.09 -0.16 -0.19 -0.03 -0.01 -0.03 -0.04 -0.05 17 6 0.09 0.05 0.02 0.06 -0.03 0.08 -0.05 -0.02 0.05 18 6 0.07 -0.05 0.10 0.14 0.02 0.08 0.08 -0.02 0.12 19 6 -0.05 -0.04 0.03 -0.00 0.04 -0.04 0.04 0.00 -0.11 20 6 -0.13 -0.06 -0.04 -0.09 0.03 -0.11 0.03 0.01 -0.13 21 6 -0.01 0.02 -0.02 -0.02 -0.02 -0.02 0.08 -0.02 -0.04 22 6 0.13 0.02 0.03 0.08 -0.05 0.08 -0.11 0.00 0.03 23 6 -0.00 -0.04 0.00 0.01 0.04 -0.02 -0.04 0.09 0.07 24 1 -0.10 -0.01 0.11 -0.02 0.07 -0.05 0.06 0.06 -0.04 25 1 0.00 -0.10 -0.11 0.03 0.01 -0.15 -0.02 0.15 0.14 26 1 -0.08 -0.08 -0.04 -0.07 0.13 0.03 0.00 0.15 0.13 27 1 -0.05 0.09 -0.00 -0.03 -0.07 -0.06 0.21 -0.15 -0.03 28 6 0.02 -0.11 -0.02 0.00 0.03 0.04 -0.00 0.03 0.01 29 1 0.11 -0.15 -0.00 0.08 0.15 0.11 0.00 0.19 0.07 30 1 0.06 -0.26 0.00 0.01 -0.18 0.12 -0.03 -0.06 0.08 31 1 0.11 0.04 -0.02 0.05 0.07 0.10 -0.03 -0.05 0.08 32 1 -0.07 -0.02 0.01 -0.04 0.06 -0.08 -0.00 0.08 -0.20 33 6 -0.05 0.03 0.07 0.03 -0.02 -0.05 -0.04 -0.07 0.04 34 1 -0.05 0.11 -0.03 -0.08 -0.07 -0.08 -0.14 -0.12 0.02 35 1 -0.18 0.02 0.18 -0.09 -0.08 -0.01 -0.15 -0.14 0.08 36 1 -0.07 0.07 0.04 0.10 0.01 -0.24 0.03 -0.03 -0.15 37 1 -0.02 0.09 -0.23 -0.18 0.19 0.07 0.02 0.10 -0.06 38 1 -0.02 0.09 0.23 0.18 -0.19 0.07 0.02 0.10 0.06 39 6 -0.05 0.03 -0.07 -0.03 0.02 -0.05 -0.04 -0.07 -0.04 40 1 -0.07 0.07 -0.04 -0.10 -0.01 -0.24 0.03 -0.03 0.15 41 1 -0.05 0.11 0.03 0.08 0.07 -0.08 -0.14 -0.12 -0.02 42 1 -0.18 0.02 -0.18 0.09 0.08 -0.01 -0.15 -0.14 -0.08 43 1 -0.07 -0.02 -0.01 0.04 -0.06 -0.08 -0.00 0.08 0.20 44 1 0.11 -0.15 0.00 -0.08 -0.15 0.11 0.00 0.19 -0.07 45 1 0.06 -0.26 -0.00 -0.01 0.18 0.12 -0.03 -0.06 -0.08 46 1 0.11 0.04 0.02 -0.05 -0.07 0.10 -0.03 -0.05 -0.08 31 32 33 A B A Frequencies -- 514.2009 520.8091 521.4836 Red. masses -- 3.5173 3.2999 3.4138 Frc consts -- 0.5479 0.5274 0.5470 IR Inten -- 0.9906 20.4241 3.3532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 -0.09 0.02 -0.09 -0.01 -0.01 -0.08 -0.04 0.01 -0.08 3 6 -0.01 0.00 -0.11 -0.10 0.02 -0.01 -0.10 0.02 -0.02 4 6 -0.04 0.01 0.12 0.14 -0.00 -0.08 0.16 -0.01 -0.06 5 6 0.03 -0.01 0.05 0.03 0.02 0.02 0.03 -0.01 0.03 6 6 0.16 -0.03 -0.03 -0.14 0.01 0.15 -0.12 -0.01 0.13 7 6 -0.09 0.01 -0.06 0.03 -0.00 -0.08 0.01 -0.01 -0.10 8 1 -0.22 0.11 -0.03 0.17 0.04 -0.20 0.15 0.04 -0.23 9 6 0.03 -0.08 0.06 0.03 -0.06 0.05 0.03 -0.07 0.05 10 1 -0.06 -0.11 0.10 0.17 -0.14 0.09 0.15 -0.15 0.09 11 1 -0.11 -0.02 -0.06 0.14 -0.14 0.08 0.12 -0.14 0.07 12 1 0.03 -0.18 0.21 -0.00 0.03 -0.20 0.00 0.00 -0.16 13 7 -0.04 0.00 -0.03 0.01 0.02 -0.02 -0.01 -0.01 -0.02 14 6 -0.03 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 15 6 0.03 -0.00 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 16 7 0.04 -0.00 -0.03 0.01 0.02 0.02 0.01 0.01 -0.02 17 6 -0.03 0.01 0.05 0.03 0.02 -0.02 -0.03 0.01 0.03 18 6 0.04 -0.01 0.12 0.14 -0.00 0.08 -0.16 0.01 -0.06 19 6 0.01 -0.00 -0.11 -0.10 0.02 0.01 0.10 -0.02 -0.02 20 6 0.09 -0.02 -0.09 -0.01 -0.01 0.08 0.04 -0.01 -0.08 21 6 0.09 -0.01 -0.06 0.03 -0.00 0.08 -0.01 0.01 -0.10 22 6 -0.16 0.03 -0.03 -0.14 0.01 -0.15 0.12 0.01 0.13 23 6 -0.03 0.08 0.06 0.03 -0.06 -0.05 -0.03 0.07 0.05 24 1 0.11 0.02 -0.06 0.14 -0.14 -0.08 -0.12 0.14 0.07 25 1 -0.03 0.18 0.21 -0.00 0.03 0.20 -0.00 -0.00 -0.16 26 1 0.06 0.11 0.10 0.17 -0.14 -0.09 -0.15 0.15 0.09 27 1 0.22 -0.11 -0.03 0.17 0.04 0.20 -0.15 -0.04 -0.23 28 6 -0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 29 1 -0.04 0.12 0.04 -0.02 -0.09 -0.04 -0.00 0.08 0.04 30 1 -0.05 0.01 0.04 0.01 0.05 -0.04 -0.02 -0.05 0.04 31 1 -0.06 -0.13 0.05 0.00 0.00 -0.04 -0.03 -0.07 0.04 32 1 -0.06 0.11 -0.23 -0.28 0.01 -0.09 0.28 0.03 0.05 33 6 -0.06 -0.07 0.07 0.02 0.03 -0.02 -0.04 -0.05 0.05 34 1 -0.13 -0.12 0.06 -0.02 0.08 -0.10 -0.01 -0.11 0.14 35 1 -0.14 -0.13 0.09 -0.15 -0.02 0.08 0.14 -0.00 -0.07 36 1 -0.00 -0.04 -0.08 0.02 0.10 -0.14 -0.04 -0.13 0.16 37 1 0.04 -0.04 0.05 -0.00 -0.04 0.00 0.01 -0.01 0.05 38 1 -0.04 0.04 0.05 -0.00 -0.04 -0.00 -0.01 0.01 0.05 39 6 0.06 0.07 0.07 0.02 0.03 0.02 0.04 0.05 0.05 40 1 0.00 0.04 -0.08 0.02 0.10 0.14 0.04 0.13 0.16 41 1 0.13 0.12 0.06 -0.02 0.08 0.10 0.01 0.11 0.14 42 1 0.14 0.13 0.09 -0.15 -0.02 -0.08 -0.14 0.00 -0.07 43 1 0.06 -0.11 -0.23 -0.28 0.01 0.09 -0.28 -0.03 0.05 44 1 0.04 -0.12 0.04 -0.02 -0.09 0.04 0.00 -0.08 0.04 45 1 0.05 -0.01 0.04 0.01 0.05 0.04 0.02 0.05 0.04 46 1 0.06 0.13 0.05 0.00 0.00 0.04 0.03 0.07 0.04 34 35 36 B A B Frequencies -- 539.1328 543.2367 571.6644 Red. masses -- 4.4831 5.5216 4.0565 Frc consts -- 0.7678 0.9600 0.7811 IR Inten -- 12.7993 0.1329 0.3670 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.02 -0.02 -0.13 -0.00 0.02 0.19 -0.00 2 6 0.14 -0.06 -0.03 -0.03 -0.08 0.01 -0.03 0.09 0.03 3 6 -0.02 -0.04 0.04 -0.04 0.10 -0.10 0.01 0.01 -0.02 4 6 -0.12 -0.02 -0.02 -0.06 0.11 -0.11 -0.04 -0.03 -0.07 5 6 0.06 0.08 -0.03 -0.01 0.18 0.00 -0.03 -0.01 0.01 6 6 -0.03 0.11 0.07 0.07 0.04 0.09 0.06 -0.04 0.05 7 6 0.05 0.08 0.11 0.06 0.03 0.05 0.02 0.01 0.01 8 1 -0.02 0.12 0.14 0.07 0.14 -0.02 0.07 0.01 -0.02 9 6 -0.01 0.03 -0.02 0.07 -0.07 0.12 0.08 -0.10 0.15 10 1 0.06 -0.05 0.03 0.07 -0.11 0.15 0.05 -0.10 0.15 11 1 0.01 -0.01 -0.05 0.03 -0.06 0.07 0.06 -0.09 0.13 12 1 -0.03 0.05 -0.13 0.06 -0.09 0.11 0.09 -0.12 0.19 13 7 0.10 0.08 -0.01 -0.03 0.15 0.01 -0.01 -0.02 -0.01 14 6 -0.08 -0.09 -0.02 -0.07 0.07 -0.00 0.01 -0.01 -0.01 15 6 -0.08 -0.09 0.02 0.07 -0.07 -0.00 0.01 -0.01 0.01 16 7 0.10 0.08 0.01 0.03 -0.15 0.01 -0.01 -0.02 0.01 17 6 0.06 0.08 0.03 0.01 -0.18 0.00 -0.03 -0.01 -0.01 18 6 -0.12 -0.02 0.02 0.06 -0.11 -0.11 -0.04 -0.03 0.07 19 6 -0.02 -0.04 -0.04 0.04 -0.10 -0.10 0.01 0.01 0.02 20 6 0.14 -0.06 0.03 0.03 0.08 0.01 -0.03 0.09 -0.03 21 6 0.05 0.08 -0.11 -0.06 -0.03 0.05 0.02 0.01 -0.01 22 6 -0.03 0.11 -0.07 -0.07 -0.04 0.09 0.06 -0.04 -0.05 23 6 -0.01 0.03 0.02 -0.07 0.07 0.12 0.08 -0.10 -0.15 24 1 0.01 -0.01 0.05 -0.03 0.06 0.07 0.06 -0.09 -0.13 25 1 -0.03 0.05 0.13 -0.06 0.09 0.11 0.09 -0.12 -0.19 26 1 0.06 -0.05 -0.03 -0.07 0.11 0.15 0.05 -0.10 -0.15 27 1 -0.02 0.12 -0.14 -0.07 -0.14 -0.02 0.07 0.01 0.02 28 6 0.00 -0.07 -0.02 0.02 0.13 -0.00 0.02 0.19 0.00 29 1 -0.07 -0.09 -0.05 0.02 0.10 -0.02 0.04 0.20 0.02 30 1 -0.03 0.10 -0.05 0.02 0.16 -0.01 0.03 0.13 0.01 31 1 -0.07 -0.18 -0.05 0.02 0.13 -0.02 0.05 0.22 0.01 32 1 -0.05 0.06 -0.14 -0.05 -0.22 -0.05 0.06 0.01 0.06 33 6 -0.09 -0.07 0.11 0.07 0.04 -0.09 -0.11 -0.09 0.13 34 1 -0.04 -0.07 0.16 0.14 0.14 -0.15 -0.13 -0.09 0.13 35 1 -0.00 -0.03 0.07 0.03 0.07 -0.03 -0.13 -0.09 0.15 36 1 -0.11 -0.10 0.20 0.00 0.06 0.00 -0.10 -0.08 0.11 37 1 -0.02 -0.29 0.03 0.07 -0.10 -0.02 0.00 0.01 0.01 38 1 -0.02 -0.29 -0.03 -0.07 0.10 -0.02 0.00 0.01 -0.01 39 6 -0.09 -0.07 -0.11 -0.07 -0.04 -0.09 -0.11 -0.09 -0.13 40 1 -0.11 -0.10 -0.20 -0.00 -0.06 0.00 -0.10 -0.08 -0.11 41 1 -0.04 -0.07 -0.16 -0.14 -0.14 -0.15 -0.13 -0.09 -0.13 42 1 -0.00 -0.03 -0.07 -0.03 -0.07 -0.03 -0.13 -0.09 -0.15 43 1 -0.05 0.06 0.14 0.05 0.22 -0.05 0.06 0.01 -0.06 44 1 -0.07 -0.09 0.05 -0.02 -0.10 -0.02 0.04 0.20 -0.02 45 1 -0.03 0.10 0.05 -0.02 -0.16 -0.01 0.03 0.13 -0.01 46 1 -0.07 -0.18 0.05 -0.02 -0.13 -0.02 0.05 0.22 -0.01 37 38 39 A A B Frequencies -- 572.7307 584.5906 600.1717 Red. masses -- 4.0537 3.3697 3.6071 Frc consts -- 0.7834 0.6785 0.7655 IR Inten -- 0.4995 1.2726 5.8818 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.20 0.00 0.01 0.07 -0.02 0.00 0.03 -0.03 2 6 -0.04 0.10 0.03 0.14 0.01 -0.08 0.14 -0.01 -0.08 3 6 0.02 -0.05 0.01 -0.06 0.08 0.01 -0.07 0.10 0.01 4 6 -0.02 -0.09 -0.05 -0.05 0.07 -0.01 -0.03 0.09 -0.02 5 6 -0.02 -0.04 0.03 0.06 -0.02 -0.10 0.05 -0.01 -0.09 6 6 0.05 -0.02 0.04 -0.02 -0.10 -0.01 -0.01 -0.10 -0.03 7 6 0.03 0.04 0.01 -0.10 -0.08 0.01 -0.10 -0.09 0.01 8 1 0.08 0.02 -0.02 -0.26 -0.10 0.14 -0.29 -0.11 0.16 9 6 0.06 -0.08 0.11 0.04 -0.04 0.07 0.03 -0.03 0.04 10 1 0.04 -0.11 0.13 0.03 0.06 -0.01 0.01 0.09 -0.04 11 1 0.02 -0.07 0.07 0.12 -0.06 0.18 0.10 -0.04 0.15 12 1 0.06 -0.11 0.14 0.07 0.01 0.08 0.06 0.02 0.07 13 7 -0.01 -0.04 -0.04 0.01 -0.01 0.09 0.00 -0.00 0.12 14 6 0.01 -0.02 -0.01 0.01 -0.01 0.01 0.01 0.01 0.08 15 6 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.01 0.01 -0.08 16 7 0.01 0.04 -0.04 -0.01 0.01 0.09 0.00 -0.00 -0.12 17 6 0.02 0.04 0.03 -0.06 0.02 -0.10 0.05 -0.01 0.09 18 6 0.02 0.09 -0.05 0.05 -0.07 -0.01 -0.03 0.09 0.02 19 6 -0.02 0.05 0.01 0.06 -0.08 0.01 -0.07 0.10 -0.01 20 6 0.04 -0.10 0.03 -0.14 -0.01 -0.08 0.14 -0.01 0.08 21 6 -0.03 -0.04 0.01 0.10 0.08 0.01 -0.10 -0.09 -0.01 22 6 -0.05 0.02 0.04 0.02 0.10 -0.01 -0.01 -0.10 0.03 23 6 -0.06 0.08 0.11 -0.04 0.04 0.07 0.03 -0.03 -0.04 24 1 -0.02 0.07 0.07 -0.12 0.06 0.18 0.10 -0.04 -0.15 25 1 -0.06 0.11 0.14 -0.07 -0.01 0.08 0.06 0.02 -0.07 26 1 -0.04 0.11 0.13 -0.03 -0.06 -0.01 0.01 0.09 0.04 27 1 -0.08 -0.02 -0.02 0.26 0.10 0.14 -0.29 -0.11 -0.16 28 6 -0.03 -0.20 0.00 -0.01 -0.07 -0.02 0.00 0.03 0.03 29 1 -0.06 -0.19 0.00 0.08 -0.09 -0.00 -0.08 0.06 0.01 30 1 -0.05 -0.15 0.00 0.04 -0.25 -0.01 -0.05 0.20 0.01 31 1 -0.07 -0.27 0.01 0.09 0.09 -0.01 -0.10 -0.14 0.02 32 1 -0.06 0.08 -0.04 0.19 -0.12 0.12 -0.21 0.16 -0.14 33 6 0.10 0.09 -0.13 0.00 0.01 -0.01 0.01 0.00 -0.01 34 1 0.09 0.03 -0.08 0.02 0.09 -0.10 -0.02 -0.09 0.09 35 1 0.16 0.08 -0.19 -0.09 0.01 0.07 0.09 -0.01 -0.09 36 1 0.13 0.06 -0.15 -0.02 0.04 -0.01 0.05 -0.03 -0.04 37 1 -0.01 0.01 0.07 -0.01 0.01 -0.19 0.01 0.03 -0.04 38 1 0.01 -0.01 0.07 0.01 -0.01 -0.19 0.01 0.03 0.04 39 6 -0.10 -0.09 -0.13 -0.00 -0.01 -0.01 0.01 0.00 0.01 40 1 -0.13 -0.06 -0.15 0.02 -0.04 -0.01 0.05 -0.03 0.04 41 1 -0.09 -0.03 -0.08 -0.02 -0.09 -0.10 -0.02 -0.09 -0.09 42 1 -0.16 -0.08 -0.19 0.09 -0.01 0.07 0.09 -0.01 0.09 43 1 0.06 -0.08 -0.04 -0.19 0.12 0.12 -0.21 0.16 0.14 44 1 0.06 0.19 0.00 -0.08 0.09 -0.00 -0.08 0.06 -0.01 45 1 0.05 0.15 0.00 -0.04 0.25 -0.01 -0.05 0.20 -0.01 46 1 0.07 0.27 0.01 -0.09 -0.09 -0.01 -0.10 -0.14 -0.02 40 41 42 A B B Frequencies -- 605.6996 625.4312 750.0089 Red. masses -- 3.4427 3.4053 4.2767 Frc consts -- 0.7442 0.7848 1.4174 IR Inten -- 8.2261 3.9150 13.1185 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 -0.03 -0.07 -0.00 0.00 0.09 0.00 2 6 0.12 -0.03 -0.09 -0.09 -0.02 0.08 -0.06 0.01 0.04 3 6 -0.06 -0.08 0.07 0.03 0.12 -0.09 0.06 -0.09 0.00 4 6 0.01 -0.08 0.02 -0.05 0.13 -0.03 -0.07 -0.05 0.09 5 6 0.10 0.01 -0.02 -0.06 0.06 0.01 0.15 -0.01 -0.09 6 6 0.04 0.09 0.03 -0.03 -0.02 0.01 -0.12 -0.07 0.02 7 6 -0.02 0.10 0.08 0.05 -0.04 -0.03 0.00 -0.11 -0.08 8 1 -0.21 0.18 0.17 0.21 -0.05 -0.14 0.16 -0.21 -0.13 9 6 -0.01 0.01 -0.03 0.01 -0.01 0.03 -0.03 0.00 -0.01 10 1 0.04 -0.10 0.05 -0.01 0.03 0.00 0.02 0.09 -0.09 11 1 -0.05 0.01 -0.12 0.03 -0.01 0.06 0.13 -0.06 0.14 12 1 -0.04 -0.02 -0.09 0.02 0.02 0.03 -0.01 0.12 -0.13 13 7 -0.10 0.02 -0.05 0.10 0.00 0.05 0.07 0.14 0.03 14 6 -0.09 0.02 -0.00 -0.00 -0.12 0.02 -0.06 0.05 0.03 15 6 0.09 -0.02 -0.00 -0.00 -0.12 -0.02 -0.06 0.05 -0.03 16 7 0.10 -0.02 -0.05 0.10 0.00 -0.05 0.07 0.14 -0.03 17 6 -0.10 -0.01 -0.02 -0.06 0.06 -0.01 0.15 -0.01 0.09 18 6 -0.01 0.08 0.02 -0.05 0.13 0.03 -0.07 -0.05 -0.09 19 6 0.06 0.08 0.07 0.03 0.12 0.09 0.06 -0.09 -0.00 20 6 -0.12 0.03 -0.09 -0.09 -0.02 -0.08 -0.06 0.01 -0.04 21 6 0.02 -0.10 0.08 0.05 -0.04 0.03 0.00 -0.11 0.08 22 6 -0.04 -0.09 0.03 -0.03 -0.02 -0.01 -0.12 -0.07 -0.02 23 6 0.01 -0.01 -0.03 0.01 -0.01 -0.03 -0.03 0.00 0.01 24 1 0.05 -0.01 -0.12 0.03 -0.01 -0.06 0.13 -0.06 -0.14 25 1 0.04 0.02 -0.09 0.02 0.02 -0.03 -0.01 0.12 0.13 26 1 -0.04 0.10 0.05 -0.01 0.03 -0.00 0.02 0.09 0.09 27 1 0.21 -0.18 0.17 0.21 -0.05 0.14 0.16 -0.21 0.13 28 6 -0.02 0.02 0.01 -0.03 -0.07 0.00 0.00 0.09 -0.00 29 1 0.03 0.14 0.07 0.01 0.03 0.05 0.02 0.12 0.01 30 1 -0.01 -0.17 0.07 -0.02 -0.22 0.06 0.02 0.02 0.01 31 1 0.03 0.07 0.08 0.00 -0.05 0.07 0.03 0.13 0.02 32 1 0.25 0.09 0.18 0.24 0.19 0.17 0.16 -0.17 0.12 33 6 0.02 0.02 -0.03 -0.00 0.01 -0.01 -0.00 -0.00 -0.03 34 1 -0.06 -0.07 0.02 -0.09 -0.12 0.09 0.10 0.08 -0.04 35 1 0.02 -0.02 -0.07 0.06 -0.03 -0.09 0.09 0.09 -0.03 36 1 0.08 0.01 -0.13 0.08 -0.02 -0.10 -0.08 -0.04 0.17 37 1 0.11 -0.11 0.08 0.05 -0.27 0.02 -0.03 -0.07 0.02 38 1 -0.11 0.11 0.08 0.05 -0.27 -0.02 -0.03 -0.07 -0.02 39 6 -0.02 -0.02 -0.03 -0.00 0.01 0.01 -0.00 -0.00 0.03 40 1 -0.08 -0.01 -0.13 0.08 -0.02 0.10 -0.08 -0.04 -0.17 41 1 0.06 0.07 0.02 -0.09 -0.12 -0.09 0.10 0.08 0.04 42 1 -0.02 0.02 -0.07 0.06 -0.03 0.09 0.09 0.09 0.03 43 1 -0.25 -0.09 0.18 0.24 0.19 -0.17 0.16 -0.17 -0.12 44 1 -0.03 -0.14 0.07 0.01 0.03 -0.05 0.02 0.12 -0.01 45 1 0.01 0.17 0.07 -0.02 -0.22 -0.06 0.02 0.02 -0.01 46 1 -0.03 -0.07 0.08 0.00 -0.05 -0.07 0.03 0.13 -0.02 43 44 45 A B A Frequencies -- 761.1612 795.4969 833.3016 Red. masses -- 4.0166 4.7330 5.2587 Frc consts -- 1.3711 1.7647 2.1515 IR Inten -- 4.4892 25.4805 0.0403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.02 -0.06 0.01 0.02 0.10 -0.01 2 6 -0.07 0.01 0.04 -0.04 0.01 0.02 0.00 -0.02 0.00 3 6 0.06 -0.03 -0.04 0.03 0.05 -0.06 -0.00 -0.12 0.05 4 6 -0.11 -0.00 0.09 -0.08 0.04 0.05 0.02 -0.07 0.01 5 6 0.22 -0.02 -0.15 0.18 -0.05 -0.15 -0.02 0.10 0.04 6 6 -0.12 0.01 0.08 -0.05 0.07 0.07 -0.01 -0.08 -0.02 7 6 0.06 -0.01 -0.04 0.08 0.09 0.01 -0.06 -0.13 -0.04 8 1 0.21 -0.03 -0.13 0.08 0.16 -0.02 0.03 -0.23 -0.05 9 6 -0.02 -0.00 0.02 0.00 -0.01 0.04 -0.02 0.00 -0.05 10 1 0.10 -0.03 0.02 0.13 -0.14 0.12 -0.08 0.17 -0.16 11 1 0.12 -0.08 0.08 0.06 -0.07 -0.01 0.04 0.02 0.10 12 1 -0.03 0.10 -0.19 -0.04 0.03 -0.16 0.02 0.06 0.04 13 7 -0.04 0.02 0.01 -0.14 -0.15 0.01 0.06 0.27 -0.00 14 6 -0.05 -0.00 0.02 0.06 0.03 0.03 -0.09 0.12 0.00 15 6 0.05 0.00 0.02 0.06 0.03 -0.03 0.09 -0.12 0.00 16 7 0.04 -0.02 0.01 -0.14 -0.15 -0.01 -0.06 -0.27 -0.00 17 6 -0.22 0.02 -0.15 0.18 -0.05 0.15 0.02 -0.10 0.04 18 6 0.11 0.00 0.09 -0.08 0.04 -0.05 -0.02 0.07 0.01 19 6 -0.06 0.03 -0.04 0.03 0.05 0.06 0.00 0.12 0.05 20 6 0.07 -0.01 0.04 -0.04 0.01 -0.02 -0.00 0.02 0.00 21 6 -0.06 0.01 -0.04 0.08 0.09 -0.01 0.06 0.13 -0.04 22 6 0.12 -0.01 0.08 -0.05 0.07 -0.07 0.01 0.08 -0.02 23 6 0.02 0.00 0.02 0.00 -0.01 -0.04 0.02 -0.00 -0.05 24 1 -0.12 0.08 0.08 0.06 -0.07 0.01 -0.04 -0.02 0.10 25 1 0.03 -0.10 -0.19 -0.04 0.03 0.16 -0.02 -0.06 0.04 26 1 -0.10 0.03 0.02 0.13 -0.14 -0.12 0.08 -0.17 -0.16 27 1 -0.21 0.03 -0.13 0.08 0.16 0.02 -0.03 0.23 -0.05 28 6 0.01 -0.02 0.01 -0.02 -0.06 -0.01 -0.02 -0.10 -0.01 29 1 -0.03 -0.03 -0.01 0.02 -0.07 0.00 0.00 -0.10 0.00 30 1 -0.01 0.08 -0.00 0.00 -0.14 -0.00 -0.01 -0.14 0.00 31 1 -0.03 -0.08 -0.01 0.02 0.00 0.00 -0.00 -0.08 0.01 32 1 -0.20 0.07 -0.14 0.07 0.08 0.05 -0.01 0.20 -0.02 33 6 0.02 0.00 0.02 -0.03 0.00 -0.01 -0.02 0.01 0.02 34 1 -0.07 -0.01 -0.05 0.00 -0.08 0.12 -0.10 -0.14 0.15 35 1 -0.17 -0.10 0.11 0.18 0.06 -0.14 0.07 -0.03 -0.10 36 1 0.07 0.09 -0.19 -0.02 -0.09 0.12 0.06 -0.04 -0.05 37 1 0.07 -0.05 -0.14 -0.02 0.29 -0.01 0.09 -0.15 -0.01 38 1 -0.07 0.05 -0.14 -0.02 0.29 0.01 -0.09 0.15 -0.01 39 6 -0.02 -0.00 0.02 -0.03 0.00 0.01 0.02 -0.01 0.02 40 1 -0.07 -0.09 -0.19 -0.02 -0.09 -0.12 -0.06 0.04 -0.05 41 1 0.07 0.01 -0.05 0.00 -0.08 -0.12 0.10 0.14 0.15 42 1 0.17 0.10 0.11 0.18 0.06 0.14 -0.07 0.03 -0.10 43 1 0.20 -0.07 -0.14 0.07 0.08 -0.05 0.01 -0.20 -0.02 44 1 0.03 0.03 -0.01 0.02 -0.07 -0.00 -0.00 0.10 0.00 45 1 0.01 -0.08 -0.00 0.00 -0.14 0.00 0.01 0.14 0.00 46 1 0.03 0.08 -0.01 0.02 0.00 -0.00 0.00 0.08 0.01 46 47 48 A B A Frequencies -- 876.0670 876.8464 902.9411 Red. masses -- 1.3027 1.3033 1.3114 Frc consts -- 0.5891 0.5904 0.6299 IR Inten -- 21.0196 58.8514 0.0321 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.00 -0.00 0.00 2 6 0.02 -0.00 -0.01 0.02 -0.01 -0.01 -0.00 0.00 0.00 3 6 -0.06 0.01 0.04 -0.05 0.00 0.04 0.07 -0.01 -0.05 4 6 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 0.01 -0.01 -0.02 0.02 -0.00 -0.02 0.00 -0.00 0.00 6 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.00 -0.01 7 6 -0.06 0.02 0.04 -0.06 0.01 0.04 -0.07 0.01 0.04 8 1 0.40 -0.03 -0.26 0.40 -0.03 -0.26 0.38 -0.04 -0.25 9 6 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.01 10 1 -0.04 -0.00 0.01 -0.04 0.00 0.01 -0.05 0.01 -0.00 11 1 -0.05 0.03 -0.03 -0.04 0.03 -0.03 -0.05 0.04 -0.03 12 1 0.01 -0.05 0.07 0.01 -0.04 0.07 0.01 -0.05 0.08 13 7 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 14 6 -0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 15 6 0.00 0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 16 7 0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 17 6 -0.01 0.01 -0.02 0.02 -0.00 0.02 -0.00 0.00 0.00 18 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 19 6 0.06 -0.01 0.04 -0.05 0.00 -0.04 -0.07 0.01 -0.05 20 6 -0.02 0.00 -0.01 0.02 -0.01 0.01 0.00 -0.00 0.00 21 6 0.06 -0.02 0.04 -0.06 0.01 -0.04 0.07 -0.01 0.04 22 6 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 23 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.01 24 1 0.05 -0.03 -0.03 -0.04 0.03 0.03 0.05 -0.04 -0.03 25 1 -0.01 0.05 0.07 0.01 -0.04 -0.07 -0.01 0.05 0.08 26 1 0.04 0.00 0.01 -0.04 0.00 -0.01 0.05 -0.01 -0.00 27 1 -0.40 0.03 -0.26 0.40 -0.03 0.26 -0.38 0.04 -0.25 28 6 -0.02 0.01 -0.01 0.02 -0.01 0.01 -0.00 0.00 0.00 29 1 0.07 0.05 0.03 -0.07 -0.05 -0.03 0.00 -0.02 -0.00 30 1 0.01 -0.17 0.02 -0.01 0.17 -0.02 0.01 0.01 -0.01 31 1 0.05 0.10 0.05 -0.05 -0.10 -0.04 0.00 0.01 -0.01 32 1 -0.35 0.04 -0.24 0.35 -0.04 0.24 0.40 -0.05 0.28 33 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.01 34 1 0.03 0.00 0.02 -0.03 -0.00 -0.02 -0.03 0.01 -0.04 35 1 0.05 0.03 -0.02 -0.04 -0.03 0.02 -0.07 -0.04 0.05 36 1 -0.02 -0.03 0.06 0.02 0.03 -0.05 0.02 0.04 -0.08 37 1 0.00 -0.00 -0.04 -0.00 0.02 0.01 -0.00 -0.00 0.02 38 1 -0.00 0.00 -0.04 -0.00 0.02 -0.01 0.00 0.00 0.02 39 6 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.01 40 1 0.02 0.03 0.06 0.02 0.03 0.05 -0.02 -0.04 -0.08 41 1 -0.03 -0.00 0.02 -0.03 -0.00 0.02 0.03 -0.01 -0.04 42 1 -0.05 -0.03 -0.02 -0.04 -0.03 -0.02 0.07 0.04 0.05 43 1 0.35 -0.04 -0.24 0.35 -0.04 -0.24 -0.40 0.05 0.28 44 1 -0.07 -0.05 0.03 -0.07 -0.05 0.03 -0.00 0.02 -0.00 45 1 -0.01 0.17 0.02 -0.01 0.17 0.02 -0.01 -0.01 -0.01 46 1 -0.05 -0.10 0.05 -0.05 -0.10 0.04 -0.00 -0.01 -0.01 49 50 51 B A B Frequencies -- 902.9895 939.6126 948.4878 Red. masses -- 1.3111 2.4389 2.5987 Frc consts -- 0.6299 1.2686 1.3774 IR Inten -- 0.7078 16.3226 11.0268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.02 -0.00 0.03 0.03 -0.00 0.04 2 6 0.00 -0.00 -0.00 0.01 -0.00 0.02 0.01 0.00 0.02 3 6 -0.07 0.01 0.05 -0.03 0.09 -0.04 -0.02 0.10 -0.04 4 6 0.00 -0.00 -0.00 0.04 0.02 0.06 0.05 0.01 0.07 5 6 0.00 0.00 -0.00 0.08 -0.01 0.09 0.07 -0.01 0.09 6 6 -0.01 0.00 0.01 0.03 -0.03 0.06 0.04 -0.02 0.07 7 6 0.07 -0.01 -0.04 -0.03 -0.08 -0.03 -0.04 -0.08 -0.04 8 1 -0.37 0.04 0.24 -0.02 -0.09 -0.04 -0.03 -0.08 -0.04 9 6 -0.01 -0.00 0.01 -0.03 0.06 -0.05 -0.03 0.08 -0.05 10 1 0.05 -0.01 0.00 0.01 -0.04 0.01 0.02 -0.08 0.05 11 1 0.05 -0.04 0.03 -0.08 0.06 -0.17 -0.11 0.07 -0.24 12 1 -0.01 0.05 -0.08 -0.07 0.02 -0.12 -0.09 -0.00 -0.14 13 7 -0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.02 -0.01 -0.01 14 6 0.00 0.00 0.00 -0.02 -0.01 -0.05 0.00 0.01 -0.03 15 6 0.00 0.00 -0.00 0.02 0.01 -0.05 0.00 0.01 0.03 16 7 -0.00 -0.00 -0.00 0.01 0.01 0.02 -0.02 -0.01 0.01 17 6 0.00 0.00 0.00 -0.08 0.01 0.09 0.07 -0.01 -0.09 18 6 0.00 -0.00 0.00 -0.04 -0.02 0.06 0.05 0.01 -0.07 19 6 -0.07 0.01 -0.05 0.03 -0.09 -0.04 -0.02 0.10 0.04 20 6 0.00 -0.00 0.00 -0.01 0.00 0.02 0.01 0.00 -0.02 21 6 0.07 -0.01 0.04 0.03 0.08 -0.03 -0.04 -0.08 0.04 22 6 -0.01 0.00 -0.01 -0.03 0.03 0.06 0.04 -0.02 -0.07 23 6 -0.01 -0.00 -0.01 0.03 -0.06 -0.05 -0.03 0.08 0.05 24 1 0.05 -0.04 -0.03 0.08 -0.06 -0.17 -0.11 0.07 0.24 25 1 -0.01 0.05 0.08 0.07 -0.02 -0.12 -0.09 -0.00 0.14 26 1 0.05 -0.01 -0.00 -0.01 0.04 0.01 0.02 -0.08 -0.05 27 1 -0.37 0.04 -0.24 0.02 0.09 -0.04 -0.03 -0.08 0.04 28 6 -0.00 0.00 0.00 -0.02 0.00 0.03 0.03 -0.00 -0.04 29 1 0.00 -0.02 -0.00 0.02 -0.23 -0.04 -0.02 0.27 0.05 30 1 0.01 0.01 -0.01 0.07 0.03 -0.08 -0.08 -0.05 0.09 31 1 0.00 0.01 -0.01 0.06 0.19 -0.08 -0.06 -0.22 0.09 32 1 0.41 -0.05 0.29 -0.05 -0.10 -0.08 0.02 0.11 0.07 33 6 0.01 0.00 0.01 0.04 0.06 -0.05 -0.04 -0.08 0.05 34 1 -0.03 0.01 -0.04 -0.03 -0.06 0.03 0.06 0.08 -0.06 35 1 -0.07 -0.04 0.05 0.09 -0.00 -0.15 -0.11 0.01 0.18 36 1 0.02 0.04 -0.08 0.15 0.03 -0.18 -0.18 -0.03 0.21 37 1 -0.00 0.00 0.00 0.01 0.02 0.38 -0.01 0.04 -0.08 38 1 -0.00 0.00 -0.00 -0.01 -0.02 0.38 -0.01 0.04 0.08 39 6 0.01 0.00 -0.01 -0.04 -0.06 -0.05 -0.04 -0.08 -0.05 40 1 0.02 0.04 0.08 -0.15 -0.03 -0.18 -0.18 -0.03 -0.21 41 1 -0.03 0.01 0.04 0.03 0.06 0.03 0.06 0.08 0.06 42 1 -0.07 -0.04 -0.05 -0.09 0.00 -0.15 -0.11 0.01 -0.18 43 1 0.41 -0.05 -0.29 0.05 0.10 -0.08 0.02 0.11 -0.07 44 1 0.00 -0.02 0.00 -0.02 0.23 -0.04 -0.02 0.27 -0.05 45 1 0.01 0.01 0.01 -0.07 -0.03 -0.08 -0.08 -0.05 -0.09 46 1 0.00 0.01 0.01 -0.06 -0.19 -0.08 -0.06 -0.22 -0.09 52 53 54 B A A Frequencies -- 971.0419 972.0790 984.8145 Red. masses -- 3.7735 3.4655 1.4497 Frc consts -- 2.0964 1.9294 0.8284 IR Inten -- 1.0187 0.5825 8.6238 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.10 -0.00 0.01 0.09 -0.01 -0.01 -0.02 -0.02 2 6 -0.01 -0.10 0.00 -0.01 -0.09 -0.00 -0.00 0.02 -0.00 3 6 -0.12 0.00 -0.17 -0.11 -0.00 -0.15 0.02 -0.02 0.04 4 6 -0.02 -0.02 -0.03 -0.02 -0.02 -0.04 -0.01 0.01 -0.01 5 6 0.00 0.03 0.00 0.00 0.02 -0.01 0.02 0.01 -0.02 6 6 0.02 -0.03 0.02 0.01 -0.03 0.01 -0.02 0.00 -0.03 7 6 0.11 -0.02 0.18 0.11 -0.00 0.17 -0.01 0.02 -0.02 8 1 0.14 -0.03 0.17 0.14 -0.01 0.16 0.00 0.02 -0.03 9 6 -0.05 0.00 -0.06 -0.04 -0.01 -0.05 -0.00 -0.04 0.01 10 1 -0.06 0.20 -0.20 -0.06 0.21 -0.21 -0.01 0.06 -0.06 11 1 0.07 -0.00 0.15 0.09 -0.02 0.19 0.06 -0.04 0.13 12 1 0.02 0.12 -0.01 0.04 0.12 0.01 0.04 0.03 0.04 13 7 -0.02 -0.03 0.00 -0.01 -0.04 0.02 0.00 0.01 0.05 14 6 0.01 -0.01 -0.01 0.02 -0.01 -0.03 -0.01 0.00 -0.08 15 6 0.01 -0.01 0.01 -0.02 0.01 -0.03 0.01 -0.00 -0.08 16 7 -0.02 -0.03 -0.00 0.01 0.04 0.02 -0.00 -0.01 0.05 17 6 0.00 0.03 -0.00 -0.00 -0.02 -0.01 -0.02 -0.01 -0.02 18 6 -0.02 -0.02 0.03 0.02 0.02 -0.04 0.01 -0.01 -0.01 19 6 -0.12 0.00 0.17 0.11 0.00 -0.15 -0.02 0.02 0.04 20 6 -0.01 -0.10 -0.00 0.01 0.09 -0.00 0.00 -0.02 -0.00 21 6 0.11 -0.02 -0.18 -0.11 0.00 0.17 0.01 -0.02 -0.02 22 6 0.02 -0.03 -0.02 -0.01 0.03 0.01 0.02 -0.00 -0.03 23 6 -0.05 0.00 0.06 0.04 0.01 -0.05 0.00 0.04 0.01 24 1 0.07 -0.00 -0.15 -0.09 0.02 0.19 -0.06 0.04 0.13 25 1 0.02 0.12 0.01 -0.04 -0.12 0.01 -0.04 -0.03 0.04 26 1 -0.06 0.20 0.20 0.06 -0.21 -0.21 0.01 -0.06 -0.06 27 1 0.14 -0.03 -0.17 -0.14 0.01 0.16 -0.00 -0.02 -0.03 28 6 0.02 0.10 0.00 -0.01 -0.09 -0.01 0.01 0.02 -0.02 29 1 0.00 0.12 0.00 -0.00 -0.06 0.01 -0.00 0.12 0.02 30 1 0.02 0.14 -0.01 -0.03 -0.14 0.02 -0.03 -0.00 0.03 31 1 0.02 0.12 -0.02 -0.02 -0.14 0.03 -0.01 -0.05 0.03 32 1 -0.12 -0.01 0.18 0.10 0.01 -0.17 -0.05 0.02 0.03 33 6 0.04 0.00 -0.06 -0.03 -0.02 0.06 0.01 -0.03 -0.01 34 1 0.15 0.16 -0.16 -0.12 -0.12 0.12 0.07 0.09 -0.10 35 1 0.01 0.08 0.04 -0.04 -0.08 0.01 -0.06 0.01 0.09 36 1 -0.07 0.03 0.08 0.03 -0.03 -0.04 -0.08 0.02 0.07 37 1 0.01 0.00 -0.03 -0.03 0.03 0.23 -0.01 0.01 0.61 38 1 0.01 0.00 0.03 0.03 -0.03 0.23 0.01 -0.01 0.61 39 6 0.04 0.00 0.06 0.03 0.02 0.06 -0.01 0.03 -0.01 40 1 -0.07 0.03 -0.08 -0.03 0.03 -0.04 0.08 -0.02 0.07 41 1 0.15 0.16 0.16 0.12 0.12 0.12 -0.07 -0.09 -0.10 42 1 0.01 0.08 -0.04 0.04 0.08 0.01 0.06 -0.01 0.09 43 1 -0.12 -0.01 -0.18 -0.10 -0.01 -0.17 0.05 -0.02 0.03 44 1 0.00 0.12 -0.00 0.00 0.06 0.01 0.00 -0.12 0.02 45 1 0.02 0.14 0.01 0.03 0.14 0.02 0.03 0.00 0.03 46 1 0.02 0.12 0.02 0.02 0.14 0.03 0.01 0.05 0.03 55 56 57 B A B Frequencies -- 1023.5962 1027.5881 1029.3012 Red. masses -- 1.6547 1.6409 1.6428 Frc consts -- 1.0215 1.0208 1.0254 IR Inten -- 5.5350 0.0744 16.3509 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 0.00 -0.05 0.03 0.01 -0.04 0.04 2 6 -0.01 -0.03 0.00 0.02 0.05 -0.00 0.02 0.04 0.00 3 6 -0.01 -0.02 -0.02 0.01 0.04 0.01 -0.00 0.03 0.00 4 6 -0.02 -0.01 -0.01 0.02 -0.01 0.02 0.01 -0.01 0.01 5 6 -0.02 -0.01 -0.02 -0.01 0.01 -0.01 -0.02 0.01 -0.02 6 6 0.01 0.01 0.02 -0.02 0.01 -0.04 -0.03 0.02 -0.04 7 6 0.01 -0.03 0.01 -0.01 0.07 -0.02 -0.01 0.06 -0.02 8 1 -0.01 -0.05 0.03 0.00 0.09 -0.04 -0.01 0.09 -0.03 9 6 0.02 0.06 0.02 -0.01 -0.08 0.00 0.00 -0.06 0.01 10 1 0.05 -0.17 0.18 -0.06 0.18 -0.18 -0.05 0.12 -0.11 11 1 -0.10 0.05 -0.24 0.12 -0.06 0.28 0.08 -0.05 0.20 12 1 -0.07 -0.08 -0.07 0.09 0.06 0.12 0.07 0.03 0.11 13 7 0.00 0.00 -0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.02 14 6 -0.00 -0.00 0.13 0.01 0.01 0.00 -0.00 -0.00 0.07 15 6 -0.00 -0.00 -0.13 -0.01 -0.01 0.00 -0.00 -0.00 -0.07 16 7 0.00 0.00 0.04 0.00 0.00 -0.00 0.00 0.00 0.02 17 6 -0.02 -0.01 0.02 0.01 -0.01 -0.01 -0.02 0.01 0.02 18 6 -0.02 -0.01 0.01 -0.02 0.01 0.02 0.01 -0.01 -0.01 19 6 -0.01 -0.02 0.02 -0.01 -0.04 0.01 -0.00 0.03 -0.00 20 6 -0.01 -0.03 -0.00 -0.02 -0.05 -0.00 0.02 0.04 -0.00 21 6 0.01 -0.03 -0.01 0.01 -0.07 -0.02 -0.01 0.06 0.02 22 6 0.01 0.01 -0.02 0.02 -0.01 -0.04 -0.03 0.02 0.04 23 6 0.02 0.06 -0.02 0.01 0.08 0.00 0.00 -0.06 -0.01 24 1 -0.10 0.05 0.24 -0.12 0.06 0.28 0.08 -0.05 -0.20 25 1 -0.07 -0.08 0.07 -0.09 -0.06 0.12 0.07 0.03 -0.11 26 1 0.05 -0.17 -0.18 0.06 -0.18 -0.18 -0.05 0.12 0.11 27 1 -0.01 -0.05 -0.03 -0.00 -0.09 -0.04 -0.01 0.09 0.03 28 6 0.01 0.03 -0.01 -0.00 0.05 0.03 0.01 -0.04 -0.04 29 1 -0.00 0.08 0.01 -0.01 -0.06 -0.02 0.00 0.15 0.03 30 1 -0.01 0.04 0.01 0.04 0.12 -0.04 -0.06 -0.12 0.06 31 1 -0.01 -0.01 0.01 0.02 0.12 -0.05 -0.03 -0.17 0.07 32 1 -0.04 -0.02 0.00 -0.04 -0.04 -0.01 0.02 0.02 0.02 33 6 0.02 0.02 -0.01 -0.00 0.07 0.03 0.02 -0.07 -0.03 34 1 -0.03 -0.02 0.01 -0.18 -0.19 0.20 0.18 0.19 -0.21 35 1 0.00 -0.02 -0.03 0.07 -0.07 -0.17 -0.08 0.06 0.17 36 1 0.05 0.02 -0.08 0.19 -0.00 -0.21 -0.17 0.02 0.17 37 1 -0.02 0.01 0.54 -0.01 -0.01 -0.03 -0.01 -0.01 0.28 38 1 -0.02 0.01 -0.54 0.01 0.01 -0.03 -0.01 -0.01 -0.28 39 6 0.02 0.02 0.01 0.00 -0.07 0.03 0.02 -0.07 0.03 40 1 0.05 0.02 0.08 -0.19 0.00 -0.21 -0.17 0.02 -0.17 41 1 -0.03 -0.02 -0.01 0.18 0.19 0.20 0.18 0.19 0.21 42 1 0.00 -0.02 0.03 -0.07 0.07 -0.17 -0.08 0.06 -0.17 43 1 -0.04 -0.02 -0.00 0.04 0.04 -0.01 0.02 0.02 -0.02 44 1 -0.00 0.08 -0.01 0.01 0.06 -0.02 0.00 0.15 -0.03 45 1 -0.01 0.04 -0.01 -0.04 -0.12 -0.04 -0.06 -0.12 -0.06 46 1 -0.01 -0.01 -0.01 -0.02 -0.12 -0.05 -0.03 -0.17 -0.07 58 59 60 A B A Frequencies -- 1032.9800 1033.2432 1052.4271 Red. masses -- 1.5542 1.5433 1.7151 Frc consts -- 0.9771 0.9708 1.1193 IR Inten -- 2.9676 4.2686 0.1334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.09 0.06 0.01 0.08 0.01 0.01 -0.02 2 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.01 -0.01 0.01 3 6 0.03 0.06 0.03 -0.03 -0.06 -0.03 0.00 0.01 0.01 4 6 0.02 0.02 0.03 -0.02 -0.02 -0.03 -0.00 -0.03 -0.05 5 6 0.01 0.00 0.02 -0.00 -0.00 -0.01 -0.05 0.02 -0.08 6 6 0.02 -0.02 0.02 -0.01 0.02 -0.02 -0.04 0.03 -0.02 7 6 0.01 -0.03 0.02 -0.01 0.03 -0.02 0.01 -0.03 -0.00 8 1 0.05 -0.08 0.03 -0.04 0.08 -0.03 -0.03 -0.10 0.07 9 6 -0.02 0.01 -0.02 0.02 -0.01 0.02 0.06 0.04 0.04 10 1 -0.01 0.05 -0.05 0.02 -0.04 0.05 0.02 -0.20 0.23 11 1 0.01 -0.00 0.02 -0.01 0.00 -0.02 -0.14 0.08 -0.23 12 1 -0.01 0.04 -0.03 0.00 -0.04 0.02 -0.03 -0.17 0.05 13 7 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.02 14 6 0.00 -0.00 0.01 -0.00 0.00 -0.04 0.02 0.02 -0.02 15 6 -0.00 0.00 0.01 -0.00 0.00 0.04 -0.02 -0.02 -0.02 16 7 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 0.02 17 6 -0.01 -0.00 0.02 -0.00 -0.00 0.01 0.05 -0.02 -0.08 18 6 -0.02 -0.02 0.03 -0.02 -0.02 0.03 0.00 0.03 -0.05 19 6 -0.03 -0.06 0.03 -0.03 -0.06 0.03 -0.00 -0.01 0.01 20 6 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.01 0.01 0.01 21 6 -0.01 0.03 0.02 -0.01 0.03 0.02 -0.01 0.03 -0.00 22 6 -0.02 0.02 0.02 -0.01 0.02 0.02 0.04 -0.03 -0.02 23 6 0.02 -0.01 -0.02 0.02 -0.01 -0.02 -0.06 -0.04 0.04 24 1 -0.01 0.00 0.02 -0.01 0.00 0.02 0.14 -0.08 -0.23 25 1 0.01 -0.04 -0.03 0.00 -0.04 -0.02 0.03 0.17 0.05 26 1 0.01 -0.05 -0.05 0.02 -0.04 -0.05 -0.02 0.20 0.23 27 1 -0.05 0.08 0.03 -0.04 0.08 0.03 0.03 0.10 0.07 28 6 0.06 0.01 -0.09 0.06 0.01 -0.08 -0.01 -0.01 -0.02 29 1 -0.02 0.46 0.06 -0.02 0.44 0.06 0.02 0.04 0.01 30 1 -0.13 -0.07 0.14 -0.12 -0.05 0.13 -0.01 -0.07 0.01 31 1 -0.07 -0.34 0.14 -0.07 -0.32 0.13 0.01 -0.00 0.03 32 1 -0.05 -0.13 0.08 -0.05 -0.13 0.08 -0.07 -0.08 0.02 33 6 0.01 0.04 -0.02 0.01 0.05 -0.01 -0.01 0.03 0.08 34 1 -0.03 -0.04 0.04 -0.06 -0.07 0.08 -0.23 -0.17 0.14 35 1 0.06 0.00 -0.09 0.07 -0.01 -0.12 -0.09 -0.14 -0.01 36 1 0.08 0.01 -0.09 0.11 0.00 -0.11 0.14 0.04 -0.21 37 1 -0.00 0.01 -0.05 0.00 -0.00 -0.16 -0.03 -0.01 0.17 38 1 0.00 -0.01 -0.05 0.00 -0.00 0.16 0.03 0.01 0.17 39 6 -0.01 -0.04 -0.02 0.01 0.05 0.01 0.01 -0.03 0.08 40 1 -0.08 -0.01 -0.09 0.11 0.00 0.11 -0.14 -0.04 -0.21 41 1 0.03 0.04 0.04 -0.06 -0.07 -0.08 0.23 0.17 0.14 42 1 -0.06 -0.00 -0.09 0.07 -0.01 0.12 0.09 0.14 -0.01 43 1 0.05 0.13 0.08 -0.05 -0.13 -0.08 0.07 0.08 0.02 44 1 0.02 -0.46 0.06 -0.02 0.44 -0.06 -0.02 -0.04 0.01 45 1 0.13 0.07 0.14 -0.12 -0.05 -0.13 0.01 0.07 0.01 46 1 0.07 0.34 0.14 -0.07 -0.32 -0.13 -0.01 0.00 0.03 61 62 63 B A B Frequencies -- 1053.7479 1059.4056 1059.5274 Red. masses -- 1.7209 1.5359 1.5423 Frc consts -- 1.1259 1.0156 1.0201 IR Inten -- 2.9534 0.2845 5.3188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.02 0.00 0.01 -0.02 0.00 0.01 2 6 0.01 0.01 -0.01 0.01 -0.00 -0.01 0.02 -0.00 -0.01 3 6 -0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.01 4 6 0.01 0.02 0.05 -0.04 0.01 0.03 -0.04 0.01 0.04 5 6 0.04 -0.02 0.07 0.03 -0.00 -0.01 0.03 -0.00 -0.01 6 6 0.05 -0.03 0.01 -0.07 0.01 0.05 -0.06 0.00 0.05 7 6 -0.01 0.03 0.00 0.02 -0.00 -0.00 0.02 0.00 -0.00 8 1 0.05 0.10 -0.07 -0.05 -0.00 0.05 -0.04 0.01 0.04 9 6 -0.07 -0.03 -0.03 0.07 -0.01 -0.05 0.07 -0.01 -0.06 10 1 0.01 0.18 -0.21 -0.23 0.07 -0.05 -0.23 0.09 -0.08 11 1 0.15 -0.10 0.23 -0.20 0.19 -0.08 -0.19 0.18 -0.06 12 1 0.01 0.18 -0.10 0.10 -0.20 0.36 0.10 -0.18 0.35 13 7 -0.00 0.00 -0.03 -0.00 -0.00 0.01 -0.01 -0.00 0.00 14 6 -0.00 0.00 0.04 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.04 0.01 0.00 -0.01 -0.00 0.00 0.00 16 7 -0.00 0.00 0.03 0.00 0.00 0.01 -0.01 -0.00 -0.00 17 6 0.04 -0.02 -0.07 -0.03 0.00 -0.01 0.03 -0.00 0.01 18 6 0.01 0.02 -0.05 0.04 -0.01 0.03 -0.04 0.01 -0.04 19 6 -0.00 -0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.01 20 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.02 -0.00 0.01 21 6 -0.01 0.03 -0.00 -0.02 0.00 -0.00 0.02 0.00 0.00 22 6 0.05 -0.03 -0.01 0.07 -0.01 0.05 -0.06 0.00 -0.05 23 6 -0.07 -0.03 0.03 -0.07 0.01 -0.05 0.07 -0.01 0.06 24 1 0.15 -0.10 -0.23 0.20 -0.19 -0.08 -0.19 0.18 0.06 25 1 0.01 0.18 0.10 -0.10 0.20 0.36 0.10 -0.18 -0.35 26 1 0.01 0.18 0.21 0.23 -0.07 -0.05 -0.23 0.09 0.08 27 1 0.05 0.10 0.07 0.05 0.00 0.05 -0.04 0.01 -0.04 28 6 -0.01 -0.01 -0.01 0.02 -0.00 0.01 -0.02 0.00 -0.01 29 1 0.02 0.04 0.01 -0.05 -0.02 -0.02 0.05 0.02 0.02 30 1 -0.01 -0.07 0.01 -0.01 0.10 -0.00 0.01 -0.11 0.00 31 1 0.01 0.00 0.03 -0.03 -0.08 -0.03 0.04 0.08 0.03 32 1 -0.06 -0.08 0.03 0.03 -0.01 0.01 -0.04 -0.01 -0.01 33 6 -0.01 0.03 0.07 -0.05 0.01 -0.03 0.04 -0.00 0.04 34 1 -0.22 -0.17 0.15 0.07 -0.02 0.10 -0.10 -0.00 -0.08 35 1 -0.06 -0.13 -0.03 0.18 0.11 -0.13 -0.19 -0.13 0.12 36 1 0.14 0.03 -0.19 -0.04 -0.12 0.17 0.06 0.12 -0.19 37 1 -0.02 0.04 0.22 0.01 -0.01 0.04 -0.01 0.03 -0.02 38 1 -0.02 0.04 -0.22 -0.01 0.01 0.04 -0.01 0.03 0.02 39 6 -0.01 0.03 -0.07 0.05 -0.01 -0.03 0.04 -0.00 -0.04 40 1 0.14 0.03 0.19 0.04 0.12 0.17 0.06 0.12 0.19 41 1 -0.22 -0.17 -0.15 -0.07 0.02 0.10 -0.10 -0.00 0.08 42 1 -0.06 -0.13 0.03 -0.18 -0.11 -0.13 -0.19 -0.13 -0.12 43 1 -0.06 -0.08 -0.03 -0.03 0.01 0.01 -0.04 -0.01 0.01 44 1 0.02 0.04 -0.01 0.05 0.02 -0.02 0.05 0.02 -0.02 45 1 -0.01 -0.07 -0.01 0.01 -0.10 -0.00 0.01 -0.11 -0.00 46 1 0.01 0.00 -0.03 0.03 0.08 -0.03 0.04 0.08 -0.03 64 65 66 B A B Frequencies -- 1061.7616 1061.8011 1062.9882 Red. masses -- 1.5480 1.5460 1.5542 Frc consts -- 1.0282 1.0270 1.0347 IR Inten -- 24.4445 3.7311 3.6672 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 -0.06 -0.09 0.02 0.06 0.01 -0.00 -0.00 2 6 -0.08 0.01 0.05 0.08 -0.01 -0.06 -0.01 0.00 0.01 3 6 0.02 -0.00 -0.01 -0.02 0.00 0.02 0.02 0.00 -0.02 4 6 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.08 -0.00 0.03 5 6 0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.03 6 6 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.03 0.01 -0.04 7 6 0.03 0.01 -0.02 -0.03 -0.01 0.02 -0.01 -0.00 0.01 8 1 -0.12 0.04 0.06 0.12 -0.04 -0.06 0.05 -0.03 -0.02 9 6 0.01 -0.01 -0.02 -0.01 0.01 0.02 -0.03 0.01 0.05 10 1 -0.07 0.07 -0.07 0.06 -0.06 0.06 0.16 -0.11 0.10 11 1 -0.02 0.03 0.04 0.02 -0.03 -0.03 0.10 -0.10 -0.01 12 1 0.04 -0.02 0.09 -0.03 0.02 -0.08 -0.07 0.08 -0.21 13 7 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.01 14 6 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.02 15 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.02 16 7 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 17 6 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.03 18 6 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.08 -0.00 -0.03 19 6 0.02 -0.00 0.01 0.02 -0.00 0.02 0.02 0.00 0.02 20 6 -0.08 0.01 -0.05 -0.08 0.01 -0.06 -0.01 0.00 -0.01 21 6 0.03 0.01 0.02 0.03 0.01 0.02 -0.01 -0.00 -0.01 22 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.03 0.01 0.04 23 6 0.01 -0.01 0.02 0.01 -0.01 0.02 -0.03 0.01 -0.05 24 1 -0.02 0.03 -0.04 -0.02 0.03 -0.03 0.10 -0.10 0.01 25 1 0.04 -0.02 -0.09 0.03 -0.02 -0.08 -0.07 0.08 0.21 26 1 -0.07 0.07 0.07 -0.06 0.06 0.06 0.16 -0.11 -0.10 27 1 -0.12 0.04 -0.06 -0.12 0.04 -0.06 0.05 -0.03 0.02 28 6 0.09 -0.02 0.06 0.09 -0.02 0.06 0.01 -0.00 0.00 29 1 -0.21 -0.11 -0.08 -0.22 -0.12 -0.08 -0.02 -0.00 -0.01 30 1 -0.03 0.46 -0.03 -0.03 0.47 -0.03 -0.01 0.05 0.00 31 1 -0.14 -0.30 -0.15 -0.14 -0.30 -0.15 -0.02 -0.04 -0.01 32 1 -0.08 0.01 -0.06 -0.08 0.01 -0.06 -0.09 0.04 -0.08 33 6 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.09 -0.02 0.03 34 1 -0.02 -0.01 0.01 -0.02 -0.01 0.00 -0.05 0.09 -0.23 35 1 -0.02 -0.02 0.01 -0.02 -0.02 0.02 -0.28 -0.15 0.23 36 1 0.01 0.01 -0.02 0.00 0.01 -0.02 0.03 0.20 -0.23 37 1 -0.00 0.01 0.04 -0.00 0.00 0.02 0.01 -0.01 -0.11 38 1 -0.00 0.01 -0.04 0.00 -0.00 0.02 0.01 -0.01 0.11 39 6 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.09 -0.02 -0.03 40 1 0.01 0.01 0.02 -0.00 -0.01 -0.02 0.03 0.20 0.23 41 1 -0.02 -0.01 -0.01 0.02 0.01 0.00 -0.05 0.09 0.23 42 1 -0.02 -0.02 -0.01 0.02 0.02 0.02 -0.28 -0.15 -0.23 43 1 -0.08 0.01 0.06 0.08 -0.01 -0.06 -0.09 0.04 0.08 44 1 -0.21 -0.11 0.08 0.22 0.12 -0.08 -0.02 -0.00 0.01 45 1 -0.03 0.46 0.03 0.03 -0.47 -0.03 -0.01 0.05 -0.00 46 1 -0.14 -0.30 0.15 0.14 0.30 -0.15 -0.02 -0.04 0.01 67 68 69 A B A Frequencies -- 1063.0037 1162.4107 1169.5667 Red. masses -- 1.5578 2.9296 2.7183 Frc consts -- 1.0371 2.3322 2.1908 IR Inten -- 9.4422 39.2234 0.3567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.06 0.01 0.01 0.06 0.01 2 6 0.01 -0.00 -0.00 -0.02 -0.10 -0.01 -0.02 -0.10 -0.01 3 6 -0.02 -0.00 0.02 0.05 -0.05 0.07 0.04 -0.04 0.06 4 6 0.08 0.00 -0.03 -0.05 0.01 -0.06 -0.04 0.01 -0.04 5 6 0.01 0.00 0.04 0.02 0.16 -0.00 0.02 0.12 -0.01 6 6 -0.03 -0.01 0.04 0.06 0.00 0.08 0.05 -0.00 0.07 7 6 0.01 0.00 -0.01 -0.06 -0.04 -0.07 -0.05 -0.03 -0.06 8 1 -0.06 0.04 0.02 -0.12 0.32 -0.25 -0.11 0.36 -0.25 9 6 0.03 -0.01 -0.05 -0.02 -0.01 -0.03 -0.02 -0.01 -0.03 10 1 -0.17 0.11 -0.11 -0.04 0.11 -0.12 -0.03 0.10 -0.11 11 1 -0.10 0.10 0.01 0.00 0.00 0.04 0.00 0.00 0.03 12 1 0.07 -0.08 0.22 0.02 0.08 -0.01 0.01 0.07 -0.02 13 7 -0.00 -0.00 -0.01 -0.05 -0.06 -0.01 -0.05 -0.08 -0.01 14 6 0.00 0.00 0.01 0.03 -0.03 0.01 0.09 0.05 0.01 15 6 -0.00 -0.00 0.01 0.03 -0.03 -0.01 -0.09 -0.05 0.01 16 7 0.00 0.00 -0.01 -0.05 -0.06 0.01 0.05 0.08 -0.01 17 6 -0.01 -0.00 0.04 0.02 0.16 0.00 -0.02 -0.12 -0.01 18 6 -0.08 -0.00 -0.03 -0.05 0.01 0.06 0.04 -0.01 -0.04 19 6 0.02 0.00 0.02 0.05 -0.05 -0.07 -0.04 0.04 0.06 20 6 -0.01 0.00 -0.00 -0.02 -0.10 0.01 0.02 0.10 -0.01 21 6 -0.01 -0.00 -0.01 -0.06 -0.04 0.07 0.05 0.03 -0.06 22 6 0.03 0.01 0.04 0.06 0.00 -0.08 -0.05 0.00 0.07 23 6 -0.03 0.01 -0.05 -0.02 -0.01 0.03 0.02 0.01 -0.03 24 1 0.10 -0.10 0.01 0.00 0.00 -0.04 -0.00 -0.00 0.03 25 1 -0.07 0.08 0.22 0.02 0.08 0.01 -0.01 -0.07 -0.02 26 1 0.17 -0.11 -0.11 -0.04 0.11 0.12 0.03 -0.10 -0.11 27 1 0.06 -0.04 0.02 -0.12 0.32 0.25 0.11 -0.36 -0.25 28 6 0.01 -0.00 0.00 0.01 0.06 -0.01 -0.01 -0.06 0.01 29 1 -0.01 0.00 -0.00 0.01 0.12 0.01 -0.01 -0.12 -0.01 30 1 -0.01 0.03 0.00 0.00 0.04 0.01 0.00 -0.04 -0.01 31 1 -0.01 -0.03 -0.01 0.01 0.06 0.00 -0.01 -0.06 -0.00 32 1 -0.09 0.04 -0.08 0.19 0.25 -0.23 -0.18 -0.26 0.22 33 6 0.09 -0.02 0.03 0.02 -0.01 -0.02 -0.02 0.01 0.02 34 1 -0.04 0.10 -0.23 0.07 0.07 -0.09 -0.04 -0.05 0.07 35 1 -0.28 -0.15 0.23 0.01 0.03 0.02 -0.00 -0.02 -0.01 36 1 0.02 0.20 -0.22 -0.01 0.03 -0.02 0.00 -0.03 0.03 37 1 0.00 -0.01 -0.09 0.03 -0.02 0.04 -0.09 -0.07 -0.02 38 1 -0.00 0.01 -0.09 0.03 -0.02 -0.04 0.09 0.07 -0.02 39 6 -0.09 0.02 0.03 0.02 -0.01 0.02 0.02 -0.01 0.02 40 1 -0.02 -0.20 -0.22 -0.01 0.03 0.02 -0.00 0.03 0.03 41 1 0.04 -0.10 -0.23 0.07 0.07 0.09 0.04 0.05 0.07 42 1 0.28 0.15 0.23 0.01 0.03 -0.02 0.00 0.02 -0.01 43 1 0.09 -0.04 -0.08 0.19 0.25 0.23 0.18 0.26 0.22 44 1 0.01 -0.00 -0.00 0.01 0.12 -0.01 0.01 0.12 -0.01 45 1 0.01 -0.03 0.00 0.00 0.04 -0.01 -0.00 0.04 -0.01 46 1 0.01 0.03 -0.01 0.01 0.06 -0.00 0.01 0.06 -0.00 70 71 72 A B A Frequencies -- 1174.1058 1223.9738 1230.9037 Red. masses -- 2.7381 2.0308 2.1054 Frc consts -- 2.2239 1.7925 1.8794 IR Inten -- 0.2383 71.8365 0.0731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.00 -0.00 -0.02 0.00 -0.00 -0.02 0.00 2 6 0.00 0.03 -0.00 0.01 0.07 -0.00 0.00 0.06 -0.00 3 6 -0.01 0.01 -0.02 0.00 -0.04 0.01 0.01 -0.04 0.02 4 6 0.03 0.00 0.05 0.01 0.03 0.02 0.01 0.03 0.01 5 6 0.02 -0.02 -0.01 0.01 0.17 -0.01 0.01 0.17 -0.01 6 6 -0.01 -0.00 -0.02 0.01 0.03 -0.00 0.01 0.03 0.01 7 6 0.02 0.00 0.03 -0.01 -0.05 -0.00 -0.01 -0.05 -0.01 8 1 0.04 -0.11 0.08 0.06 -0.38 0.15 0.04 -0.33 0.12 9 6 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 10 1 0.03 -0.04 0.03 -0.00 0.01 -0.01 -0.01 0.03 -0.02 11 1 0.00 -0.01 -0.02 0.00 0.00 0.02 -0.00 0.00 0.02 12 1 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.01 0.03 -0.00 13 7 -0.03 -0.02 -0.00 -0.04 -0.05 -0.01 -0.05 -0.06 -0.01 14 6 0.16 0.21 0.00 0.03 -0.03 0.01 0.03 -0.04 0.00 15 6 -0.16 -0.21 0.00 0.03 -0.03 -0.01 -0.03 0.04 0.00 16 7 0.03 0.02 -0.00 -0.04 -0.05 0.01 0.05 0.06 -0.01 17 6 -0.02 0.02 -0.01 0.01 0.17 0.01 -0.01 -0.17 -0.01 18 6 -0.03 -0.00 0.05 0.01 0.03 -0.02 -0.01 -0.03 0.01 19 6 0.01 -0.01 -0.02 0.00 -0.04 -0.01 -0.01 0.04 0.02 20 6 -0.00 -0.03 -0.00 0.01 0.07 0.00 -0.00 -0.06 -0.00 21 6 -0.02 -0.00 0.03 -0.01 -0.05 0.00 0.01 0.05 -0.01 22 6 0.01 0.00 -0.02 0.01 0.03 0.00 -0.01 -0.03 0.01 23 6 -0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.00 24 1 -0.00 0.01 -0.02 0.00 0.00 -0.02 0.00 -0.00 0.02 25 1 0.01 0.01 -0.01 0.01 0.02 -0.00 -0.01 -0.03 -0.00 26 1 -0.03 0.04 0.03 -0.00 0.01 0.01 0.01 -0.03 -0.02 27 1 -0.04 0.11 0.08 0.06 -0.38 -0.15 -0.04 0.33 0.12 28 6 0.00 0.02 -0.00 -0.00 -0.02 -0.00 0.00 0.02 0.00 29 1 0.00 0.03 0.00 0.00 -0.05 -0.01 -0.00 0.04 0.01 30 1 0.00 0.02 -0.00 -0.01 -0.04 0.01 0.01 0.03 -0.01 31 1 0.01 0.03 -0.00 -0.01 -0.05 0.01 0.01 0.05 -0.01 32 1 0.10 0.18 -0.12 -0.18 -0.44 0.19 0.17 0.42 -0.17 33 6 0.01 -0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 34 1 0.07 0.06 -0.05 -0.02 -0.01 0.01 0.02 0.01 -0.00 35 1 0.02 0.04 -0.00 -0.01 0.00 0.02 0.01 -0.00 -0.02 36 1 -0.01 0.00 0.01 -0.02 0.01 0.01 0.02 -0.02 -0.01 37 1 -0.07 -0.57 0.04 0.05 -0.08 0.02 -0.09 0.28 -0.03 38 1 0.07 0.57 0.04 0.05 -0.08 -0.02 0.09 -0.28 -0.03 39 6 -0.01 0.00 -0.03 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 40 1 0.01 -0.00 0.01 -0.02 0.01 -0.01 -0.02 0.02 -0.01 41 1 -0.07 -0.06 -0.05 -0.02 -0.01 -0.01 -0.02 -0.01 -0.00 42 1 -0.02 -0.04 -0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.02 43 1 -0.10 -0.18 -0.12 -0.18 -0.44 -0.19 -0.17 -0.42 -0.17 44 1 -0.00 -0.03 0.00 0.00 -0.05 0.01 0.00 -0.04 0.01 45 1 -0.00 -0.02 -0.00 -0.01 -0.04 -0.01 -0.01 -0.03 -0.01 46 1 -0.01 -0.03 -0.00 -0.01 -0.05 -0.01 -0.01 -0.05 -0.01 73 74 75 B A B Frequencies -- 1279.8809 1280.6211 1295.7357 Red. masses -- 1.4697 1.4926 5.3233 Frc consts -- 1.4185 1.4423 5.2658 IR Inten -- 1.5722 0.0244 1.1432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.02 0.03 0.03 2 6 0.01 0.00 0.02 0.01 0.00 0.02 -0.10 -0.12 -0.13 3 6 0.02 -0.00 0.02 0.01 -0.00 0.02 0.05 0.11 0.05 4 6 0.02 0.06 0.02 0.02 0.07 0.01 0.12 -0.07 0.18 5 6 -0.04 -0.01 -0.06 -0.04 -0.01 -0.05 -0.09 0.00 -0.14 6 6 0.00 -0.08 0.02 0.00 -0.09 0.02 0.01 0.17 -0.02 7 6 0.02 0.01 0.02 0.02 0.01 0.02 0.03 -0.11 0.06 8 1 -0.07 0.46 -0.18 -0.07 0.47 -0.18 -0.01 0.09 -0.04 9 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.01 -0.04 0.01 10 1 -0.00 -0.01 0.02 -0.00 -0.01 0.02 -0.02 0.03 -0.03 11 1 -0.03 0.01 -0.10 -0.03 0.01 -0.11 0.03 -0.01 0.15 12 1 -0.04 -0.03 -0.05 -0.04 -0.04 -0.05 0.07 0.06 0.08 13 7 0.00 0.01 0.01 0.01 0.01 0.01 -0.01 0.00 0.01 14 6 0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.03 0.00 15 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.03 -0.00 16 7 0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.01 17 6 -0.04 -0.01 0.06 0.04 0.01 -0.05 -0.09 0.00 0.14 18 6 0.02 0.06 -0.02 -0.02 -0.07 0.01 0.12 -0.07 -0.18 19 6 0.02 -0.00 -0.02 -0.01 0.00 0.02 0.05 0.11 -0.05 20 6 0.01 0.00 -0.02 -0.01 -0.00 0.02 -0.10 -0.12 0.13 21 6 0.02 0.01 -0.02 -0.02 -0.01 0.02 0.03 -0.11 -0.06 22 6 0.00 -0.08 -0.02 -0.00 0.09 0.02 0.01 0.17 0.02 23 6 0.00 0.03 0.01 -0.00 -0.03 -0.01 0.01 -0.04 -0.01 24 1 -0.03 0.01 0.10 0.03 -0.01 -0.11 0.03 -0.01 -0.15 25 1 -0.04 -0.03 0.05 0.04 0.04 -0.05 0.07 0.06 -0.08 26 1 -0.00 -0.01 -0.02 0.00 0.01 0.02 -0.02 0.03 0.03 27 1 -0.07 0.46 0.18 0.07 -0.47 -0.18 -0.01 0.09 0.04 28 6 -0.00 -0.00 0.01 0.01 0.00 -0.01 0.02 0.03 -0.03 29 1 0.00 -0.02 -0.00 -0.00 0.03 0.00 -0.02 0.22 0.03 30 1 0.01 0.01 -0.02 -0.02 -0.00 0.02 -0.08 0.07 0.07 31 1 0.00 0.02 -0.01 -0.00 -0.02 0.02 0.02 0.00 0.05 32 1 -0.16 -0.37 0.16 0.15 0.36 -0.16 -0.01 -0.01 -0.01 33 6 -0.00 -0.03 0.00 0.00 0.03 0.00 -0.03 0.01 0.05 34 1 0.01 -0.00 -0.01 -0.01 -0.00 0.02 -0.14 -0.15 0.16 35 1 -0.02 0.03 0.06 0.02 -0.03 -0.07 -0.07 -0.11 -0.03 36 1 -0.07 0.02 0.05 0.07 -0.02 -0.05 0.04 -0.08 0.05 37 1 0.04 -0.10 -0.03 -0.01 0.06 0.04 0.10 -0.29 -0.02 38 1 0.04 -0.10 0.03 0.01 -0.06 0.04 0.10 -0.29 0.02 39 6 -0.00 -0.03 -0.00 -0.00 -0.03 0.00 -0.03 0.01 -0.05 40 1 -0.07 0.02 -0.05 -0.07 0.02 -0.05 0.04 -0.08 -0.05 41 1 0.01 -0.00 0.01 0.01 0.00 0.02 -0.14 -0.15 -0.16 42 1 -0.02 0.03 -0.06 -0.02 0.03 -0.07 -0.07 -0.11 0.03 43 1 -0.16 -0.37 -0.16 -0.15 -0.36 -0.16 -0.01 -0.01 0.01 44 1 0.00 -0.02 0.00 0.00 -0.03 0.00 -0.02 0.22 -0.03 45 1 0.01 0.01 0.02 0.02 0.00 0.02 -0.08 0.07 -0.07 46 1 0.00 0.02 0.01 0.00 0.02 0.02 0.02 0.00 -0.05 76 77 78 A B A Frequencies -- 1297.3849 1314.7004 1314.9296 Red. masses -- 5.8555 6.3395 6.1962 Frc consts -- 5.8070 6.4560 6.3122 IR Inten -- 0.4365 6.8746 0.0083 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.03 0.01 -0.06 0.02 0.01 -0.06 0.02 2 6 -0.11 -0.13 -0.13 -0.04 0.23 -0.10 -0.04 0.23 -0.10 3 6 0.06 0.12 0.06 0.04 0.09 0.03 0.04 0.08 0.03 4 6 0.13 -0.06 0.19 -0.09 -0.18 -0.10 -0.09 -0.18 -0.10 5 6 -0.11 -0.01 -0.15 -0.07 -0.04 -0.11 -0.07 -0.04 -0.11 6 6 0.01 0.17 -0.02 0.14 -0.03 0.23 0.14 -0.03 0.23 7 6 0.03 -0.12 0.07 0.02 -0.07 0.05 0.02 -0.08 0.05 8 1 -0.02 0.17 -0.07 0.04 -0.01 0.02 0.04 -0.01 0.02 9 6 0.01 -0.04 0.01 -0.04 0.01 -0.06 -0.04 0.01 -0.06 10 1 -0.02 0.03 -0.03 -0.06 0.16 -0.18 -0.05 0.16 -0.18 11 1 0.03 -0.01 0.15 -0.06 0.05 -0.03 -0.06 0.05 -0.03 12 1 0.07 0.05 0.08 0.02 0.14 -0.06 0.02 0.14 -0.06 13 7 0.00 0.02 0.01 0.02 0.01 0.01 0.02 0.01 0.01 14 6 -0.02 -0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.01 15 6 0.02 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 16 7 -0.00 -0.02 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 17 6 0.11 0.01 -0.15 -0.07 -0.04 0.11 0.07 0.04 -0.11 18 6 -0.13 0.06 0.19 -0.09 -0.18 0.10 0.09 0.18 -0.10 19 6 -0.06 -0.12 0.06 0.04 0.09 -0.03 -0.04 -0.08 0.03 20 6 0.11 0.13 -0.13 -0.04 0.23 0.10 0.04 -0.23 -0.10 21 6 -0.03 0.12 0.07 0.02 -0.07 -0.05 -0.02 0.08 0.05 22 6 -0.01 -0.17 -0.02 0.14 -0.03 -0.23 -0.14 0.03 0.23 23 6 -0.01 0.04 0.01 -0.04 0.01 0.06 0.04 -0.01 -0.06 24 1 -0.03 0.01 0.15 -0.06 0.05 0.03 0.06 -0.05 -0.03 25 1 -0.07 -0.05 0.08 0.02 0.14 0.06 -0.02 -0.14 -0.06 26 1 0.02 -0.03 -0.03 -0.06 0.16 0.18 0.05 -0.16 -0.18 27 1 0.02 -0.17 -0.07 0.04 -0.01 -0.02 -0.04 0.01 0.02 28 6 -0.03 -0.04 0.03 0.01 -0.06 -0.02 -0.01 0.06 0.02 29 1 0.02 -0.23 -0.03 -0.01 -0.08 -0.03 0.01 0.08 0.02 30 1 0.08 -0.08 -0.07 -0.07 -0.14 0.09 0.07 0.14 -0.09 31 1 -0.03 -0.01 -0.05 -0.05 -0.21 0.08 0.04 0.21 -0.08 32 1 0.03 0.06 -0.01 -0.01 -0.00 0.02 0.02 0.02 -0.03 33 6 0.03 -0.01 -0.05 0.03 0.04 -0.04 -0.02 -0.04 0.04 34 1 0.14 0.15 -0.17 0.07 0.07 -0.04 -0.07 -0.07 0.04 35 1 0.07 0.11 0.02 0.07 -0.02 -0.13 -0.07 0.02 0.13 36 1 -0.03 0.08 -0.07 0.13 -0.03 -0.12 -0.13 0.03 0.12 37 1 -0.02 0.16 0.04 -0.00 -0.01 -0.03 0.04 -0.11 0.05 38 1 0.02 -0.16 0.04 -0.00 -0.01 0.03 -0.04 0.11 0.05 39 6 -0.03 0.01 -0.05 0.03 0.04 0.04 0.02 0.04 0.04 40 1 0.03 -0.08 -0.07 0.13 -0.03 0.12 0.13 -0.03 0.12 41 1 -0.14 -0.15 -0.17 0.07 0.07 0.04 0.07 0.07 0.04 42 1 -0.07 -0.11 0.02 0.07 -0.02 0.13 0.07 -0.02 0.13 43 1 -0.03 -0.06 -0.01 -0.01 -0.00 -0.02 -0.02 -0.02 -0.03 44 1 -0.02 0.23 -0.03 -0.01 -0.08 0.03 -0.01 -0.08 0.02 45 1 -0.08 0.08 -0.07 -0.07 -0.14 -0.09 -0.07 -0.14 -0.09 46 1 0.03 0.01 -0.05 -0.05 -0.21 -0.08 -0.04 -0.21 -0.08 79 80 81 B A B Frequencies -- 1330.0365 1379.9545 1409.2249 Red. masses -- 1.2905 1.6547 1.2334 Frc consts -- 1.3451 1.8566 1.4431 IR Inten -- 9.9366 0.0229 0.4119 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.01 2 6 -0.01 -0.01 -0.01 -0.00 0.03 -0.01 -0.00 0.01 -0.00 3 6 0.01 0.01 0.01 -0.01 -0.00 -0.02 0.00 -0.00 0.00 4 6 0.01 0.01 0.01 0.01 -0.03 0.02 0.00 0.00 0.00 5 6 -0.02 0.02 -0.02 0.01 -0.03 -0.00 -0.00 -0.00 0.00 6 6 0.01 0.02 0.00 -0.01 -0.04 -0.01 0.00 -0.00 0.00 7 6 0.00 -0.02 0.00 0.01 0.03 0.01 0.00 0.00 0.00 8 1 -0.01 0.03 -0.02 0.01 0.03 0.01 0.00 -0.02 0.01 9 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 10 1 0.02 0.00 -0.01 -0.03 0.00 0.01 -0.01 0.01 -0.01 11 1 0.01 -0.01 0.01 0.01 -0.01 -0.03 -0.01 0.00 -0.01 12 1 0.01 0.01 0.01 -0.03 -0.05 -0.02 -0.00 0.01 -0.01 13 7 0.06 -0.00 0.00 -0.09 0.06 0.00 -0.00 0.00 0.00 14 6 -0.04 -0.07 -0.00 0.06 0.07 -0.00 0.00 0.00 -0.00 15 6 -0.04 -0.07 0.00 -0.06 -0.07 -0.00 0.00 0.00 0.00 16 7 0.06 -0.00 -0.00 0.09 -0.06 0.00 -0.00 0.00 -0.00 17 6 -0.02 0.02 0.02 -0.01 0.03 -0.00 -0.00 -0.00 -0.00 18 6 0.01 0.01 -0.01 -0.01 0.03 0.02 0.00 0.00 -0.00 19 6 0.01 0.01 -0.01 0.01 0.00 -0.02 0.00 -0.00 -0.00 20 6 -0.01 -0.01 0.01 0.00 -0.03 -0.01 -0.00 0.01 0.00 21 6 0.00 -0.02 -0.00 -0.01 -0.03 0.01 0.00 0.00 -0.00 22 6 0.01 0.02 -0.00 0.01 0.04 -0.01 0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 24 1 0.01 -0.01 -0.01 -0.01 0.01 -0.03 -0.01 0.00 0.01 25 1 0.01 0.01 -0.01 0.03 0.05 -0.02 -0.00 0.01 0.01 26 1 0.02 0.00 0.01 0.03 -0.00 0.01 -0.01 0.01 0.01 27 1 -0.01 0.03 0.02 -0.01 -0.03 0.01 0.00 -0.02 -0.01 28 6 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.08 -0.01 29 1 -0.00 0.02 0.00 0.00 0.01 0.01 0.05 0.27 0.14 30 1 -0.00 0.01 0.00 0.01 0.01 -0.01 -0.09 0.35 -0.08 31 1 0.00 0.01 0.00 0.00 0.02 -0.01 0.19 0.27 0.05 32 1 -0.04 -0.10 0.04 -0.06 -0.16 0.06 -0.00 -0.01 0.00 33 6 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.03 -0.03 0.04 34 1 0.00 -0.01 0.01 0.02 0.01 -0.01 0.08 0.15 -0.10 35 1 -0.01 0.01 0.01 0.02 0.05 0.03 0.20 0.08 -0.08 36 1 -0.01 -0.00 0.01 -0.03 0.03 -0.01 0.04 0.08 -0.22 37 1 -0.24 0.64 -0.03 -0.25 0.60 -0.01 0.00 -0.00 -0.00 38 1 -0.24 0.64 0.03 0.25 -0.60 -0.01 0.00 -0.00 0.00 39 6 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.03 -0.03 -0.04 40 1 -0.01 -0.00 -0.01 0.03 -0.03 -0.01 0.04 0.08 0.22 41 1 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 0.08 0.15 0.10 42 1 -0.01 0.01 -0.01 -0.02 -0.05 0.03 0.20 0.08 0.08 43 1 -0.04 -0.10 -0.04 0.06 0.16 0.06 -0.00 -0.01 -0.00 44 1 -0.00 0.02 -0.00 -0.00 -0.01 0.01 0.05 0.27 -0.14 45 1 -0.00 0.01 -0.00 -0.01 -0.01 -0.01 -0.09 0.35 0.08 46 1 0.00 0.01 -0.00 -0.00 -0.02 -0.01 0.19 0.27 -0.05 82 83 84 A B A Frequencies -- 1409.2591 1411.3090 1411.3612 Red. masses -- 1.2351 1.2489 1.2492 Frc consts -- 1.4452 1.4656 1.4661 IR Inten -- 0.0001 1.1881 0.7687 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 -0.01 -0.01 -0.05 0.00 0.01 0.05 -0.00 2 6 0.00 -0.01 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.01 3 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 1 -0.00 0.02 -0.01 0.00 -0.02 0.01 -0.00 0.02 -0.01 9 6 -0.00 0.00 -0.00 0.02 -0.02 0.03 -0.02 0.02 -0.03 10 1 0.01 -0.01 0.01 -0.07 0.12 -0.07 0.07 -0.12 0.07 11 1 0.01 -0.00 0.01 -0.14 0.06 -0.09 0.14 -0.06 0.09 12 1 0.00 -0.00 0.01 0.00 0.09 -0.16 -0.00 -0.09 0.17 13 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 19 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 21 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 0.02 -0.02 -0.03 0.02 -0.02 -0.03 24 1 -0.01 0.00 0.01 -0.14 0.06 0.09 -0.14 0.06 0.09 25 1 -0.00 0.00 0.01 0.00 0.09 0.16 0.00 0.09 0.17 26 1 -0.01 0.01 0.01 -0.07 0.12 0.07 -0.07 0.12 0.07 27 1 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.01 28 6 -0.01 -0.08 -0.01 -0.01 -0.05 -0.00 -0.01 -0.05 -0.00 29 1 0.05 0.27 0.14 0.03 0.16 0.08 0.03 0.16 0.08 30 1 -0.09 0.34 -0.08 -0.04 0.20 -0.06 -0.04 0.20 -0.06 31 1 0.19 0.27 0.05 0.11 0.16 0.02 0.11 0.16 0.02 32 1 -0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 33 6 -0.03 -0.03 0.04 0.04 0.04 -0.06 0.04 0.04 -0.05 34 1 0.08 0.15 -0.11 -0.11 -0.21 0.14 -0.11 -0.21 0.14 35 1 0.20 0.08 -0.08 -0.28 -0.10 0.12 -0.27 -0.10 0.12 36 1 0.04 0.08 -0.22 -0.06 -0.10 0.30 -0.06 -0.10 0.30 37 1 0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.00 38 1 -0.01 0.01 -0.00 -0.00 0.01 0.00 0.01 -0.02 -0.00 39 6 0.03 0.03 0.04 0.04 0.04 0.06 -0.04 -0.04 -0.05 40 1 -0.04 -0.08 -0.22 -0.06 -0.10 -0.30 0.06 0.10 0.30 41 1 -0.08 -0.15 -0.11 -0.11 -0.21 -0.14 0.11 0.21 0.14 42 1 -0.20 -0.08 -0.08 -0.28 -0.10 -0.12 0.27 0.10 0.12 43 1 0.00 0.01 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 44 1 -0.05 -0.27 0.14 0.03 0.16 -0.08 -0.03 -0.16 0.08 45 1 0.09 -0.34 -0.08 -0.04 0.20 0.06 0.04 -0.20 -0.06 46 1 -0.19 -0.27 0.05 0.11 0.16 -0.02 -0.11 -0.16 0.02 85 86 87 A B B Frequencies -- 1414.8441 1414.8442 1436.8155 Red. masses -- 1.2588 1.2590 2.1836 Frc consts -- 1.4846 1.4849 2.6560 IR Inten -- 0.0678 3.5427 2.7788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 0.00 0.00 0.03 -0.00 -0.03 -0.01 -0.05 2 6 -0.00 0.01 -0.01 0.00 -0.01 0.01 0.07 -0.01 0.11 3 6 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.01 0.07 -0.03 4 6 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.03 -0.07 -0.03 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.02 0.02 6 6 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.00 0.10 -0.01 7 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.07 -0.03 8 1 0.00 -0.02 0.01 -0.00 0.02 -0.01 -0.08 0.18 -0.16 9 6 -0.04 0.05 -0.07 0.04 -0.05 0.07 -0.01 -0.03 -0.01 10 1 0.16 -0.25 0.14 -0.16 0.25 -0.14 0.07 -0.07 0.02 11 1 0.29 -0.12 0.19 -0.30 0.12 -0.19 -0.03 0.04 0.11 12 1 -0.00 -0.17 0.36 0.00 0.17 -0.36 0.08 0.11 0.08 13 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 14 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.02 18 6 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.03 -0.07 0.03 19 6 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 0.07 0.03 20 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.07 -0.01 -0.11 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.07 0.03 22 6 -0.01 0.01 0.02 -0.01 0.01 0.02 0.00 0.10 0.01 23 6 0.04 -0.05 -0.07 0.04 -0.05 -0.07 -0.01 -0.03 0.01 24 1 -0.29 0.12 0.19 -0.30 0.12 0.19 -0.03 0.04 -0.11 25 1 0.00 0.17 0.36 0.00 0.17 0.36 0.08 0.11 -0.08 26 1 -0.16 0.25 0.14 -0.16 0.25 0.14 0.07 -0.07 -0.02 27 1 -0.00 0.02 0.01 -0.00 0.02 0.01 -0.08 0.18 0.16 28 6 0.00 0.03 0.00 0.00 0.03 0.00 -0.03 -0.01 0.05 29 1 -0.01 -0.08 -0.04 -0.01 -0.08 -0.04 0.12 0.07 0.11 30 1 0.03 -0.10 0.02 0.03 -0.10 0.02 0.25 0.00 -0.26 31 1 -0.06 -0.08 -0.02 -0.06 -0.08 -0.02 -0.09 0.00 -0.21 32 1 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.14 -0.18 0.16 33 6 -0.02 -0.01 0.03 -0.02 -0.01 0.03 0.00 0.02 -0.00 34 1 0.04 0.10 -0.06 0.04 0.09 -0.06 0.05 0.07 -0.03 35 1 0.12 0.04 -0.06 0.12 0.04 -0.06 -0.02 -0.08 -0.07 36 1 0.03 0.04 -0.13 0.03 0.04 -0.13 0.10 -0.09 -0.02 37 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.04 0.02 38 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.04 -0.02 39 6 0.02 0.01 0.03 -0.02 -0.01 -0.03 0.00 0.02 0.00 40 1 -0.03 -0.04 -0.13 0.03 0.04 0.13 0.10 -0.09 0.02 41 1 -0.04 -0.10 -0.06 0.04 0.09 0.06 0.05 0.07 0.03 42 1 -0.12 -0.04 -0.06 0.12 0.04 0.06 -0.02 -0.08 0.07 43 1 0.00 -0.01 0.00 -0.00 0.01 -0.01 -0.14 -0.18 -0.16 44 1 0.01 0.08 -0.04 -0.01 -0.08 0.04 0.12 0.07 -0.11 45 1 -0.03 0.10 0.02 0.03 -0.10 -0.02 0.25 0.00 0.26 46 1 0.06 0.08 -0.02 -0.06 -0.08 0.02 -0.09 0.00 0.21 88 89 90 A B A Frequencies -- 1437.5551 1451.0436 1454.1619 Red. masses -- 2.1386 1.8248 1.8565 Frc consts -- 2.6040 2.2637 2.3130 IR Inten -- 0.8666 1.5922 0.5925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.05 -0.00 -0.02 -0.00 -0.00 -0.02 0.00 2 6 0.07 0.00 0.11 0.01 0.05 0.00 0.00 0.05 -0.01 3 6 -0.01 0.07 -0.03 -0.02 0.01 -0.03 -0.01 0.01 -0.02 4 6 -0.03 -0.09 -0.02 0.02 -0.08 0.05 0.02 -0.07 0.05 5 6 0.02 -0.01 0.02 0.01 0.09 0.00 0.01 0.10 0.00 6 6 -0.00 0.09 -0.02 -0.04 -0.07 -0.05 -0.04 -0.07 -0.05 7 6 -0.03 -0.07 -0.03 0.02 -0.00 0.03 0.02 -0.00 0.03 8 1 -0.08 0.20 -0.16 -0.02 0.19 -0.06 -0.02 0.17 -0.04 9 6 -0.00 -0.02 -0.00 0.01 0.03 0.02 0.01 0.03 0.02 10 1 0.05 -0.06 0.02 -0.10 0.06 0.01 -0.11 0.06 0.01 11 1 -0.01 0.03 0.10 0.14 -0.12 -0.10 0.15 -0.13 -0.10 12 1 0.06 0.08 0.07 -0.13 -0.24 -0.06 -0.14 -0.26 -0.07 13 7 -0.02 0.01 -0.01 -0.00 -0.01 -0.00 0.02 -0.03 -0.00 14 6 0.01 0.01 0.00 0.00 -0.02 0.00 -0.02 -0.03 0.00 15 6 -0.01 -0.01 0.00 0.00 -0.02 -0.00 0.02 0.03 0.00 16 7 0.02 -0.01 -0.01 -0.00 -0.01 0.00 -0.02 0.03 -0.00 17 6 -0.02 0.01 0.02 0.01 0.09 -0.00 -0.01 -0.10 0.00 18 6 0.03 0.09 -0.02 0.02 -0.08 -0.05 -0.02 0.07 0.05 19 6 0.01 -0.07 -0.03 -0.02 0.01 0.03 0.01 -0.01 -0.02 20 6 -0.07 -0.00 0.11 0.01 0.05 -0.00 -0.00 -0.05 -0.01 21 6 0.03 0.07 -0.03 0.02 -0.00 -0.03 -0.02 0.00 0.03 22 6 0.00 -0.09 -0.02 -0.04 -0.07 0.05 0.04 0.07 -0.05 23 6 0.00 0.02 -0.00 0.01 0.03 -0.02 -0.01 -0.03 0.02 24 1 0.01 -0.03 0.10 0.14 -0.12 0.10 -0.15 0.13 -0.10 25 1 -0.06 -0.08 0.07 -0.13 -0.24 0.06 0.14 0.26 -0.07 26 1 -0.05 0.06 0.02 -0.10 0.06 -0.01 0.11 -0.06 0.01 27 1 0.08 -0.20 -0.16 -0.02 0.19 0.06 0.02 -0.17 -0.04 28 6 0.03 0.01 -0.05 -0.00 -0.02 0.00 0.00 0.02 0.00 29 1 -0.12 -0.07 -0.11 0.01 0.00 0.01 0.01 0.01 0.00 30 1 -0.25 0.00 0.26 0.01 0.00 -0.02 0.02 -0.00 -0.01 31 1 0.09 0.00 0.21 -0.00 -0.01 -0.01 -0.01 -0.00 -0.01 32 1 0.12 0.15 -0.15 0.05 0.16 -0.04 -0.05 -0.15 0.05 33 6 0.00 -0.03 -0.00 -0.02 0.04 0.03 0.02 -0.03 -0.03 34 1 -0.05 -0.09 0.04 0.04 0.14 -0.08 -0.04 -0.13 0.07 35 1 0.03 0.11 0.10 -0.09 -0.28 -0.18 0.09 0.26 0.17 36 1 -0.13 0.11 0.02 0.21 -0.25 0.05 -0.19 0.24 -0.06 37 1 -0.03 0.07 -0.02 -0.01 0.06 0.00 0.06 -0.12 -0.00 38 1 0.03 -0.07 -0.02 -0.01 0.06 -0.00 -0.06 0.12 -0.00 39 6 -0.00 0.03 -0.00 -0.02 0.04 -0.03 -0.02 0.03 -0.03 40 1 0.13 -0.11 0.02 0.21 -0.25 -0.05 0.19 -0.24 -0.06 41 1 0.05 0.09 0.04 0.04 0.14 0.08 0.04 0.13 0.07 42 1 -0.03 -0.11 0.10 -0.09 -0.28 0.18 -0.09 -0.26 0.17 43 1 -0.12 -0.15 -0.15 0.05 0.16 0.04 0.05 0.15 0.05 44 1 0.12 0.07 -0.11 0.01 0.00 -0.01 -0.01 -0.01 0.00 45 1 0.25 -0.00 0.26 0.01 0.00 0.02 -0.02 0.00 -0.01 46 1 -0.09 -0.00 0.21 -0.00 -0.01 0.01 0.01 0.00 -0.01 91 92 93 B A B Frequencies -- 1468.1617 1468.1646 1477.6942 Red. masses -- 1.0528 1.0538 1.0507 Frc consts -- 1.3370 1.3384 1.3518 IR Inten -- 15.2992 5.7442 16.7230 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.02 0.02 2 6 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.02 -0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 4 6 -0.01 0.02 0.00 0.01 -0.02 -0.00 0.00 0.00 0.01 5 6 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.02 0.01 -0.00 0.02 -0.01 0.00 0.00 0.00 9 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 11 1 -0.01 0.01 -0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 12 1 0.01 0.01 0.00 -0.01 -0.02 -0.00 -0.01 -0.02 -0.01 13 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 14 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 18 6 -0.01 0.02 -0.00 -0.01 0.02 -0.00 0.00 0.00 -0.01 19 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 20 6 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.02 -0.00 -0.00 21 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 25 1 0.01 0.01 -0.00 0.01 0.02 -0.00 -0.01 -0.02 0.01 26 1 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.01 0.01 27 1 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 0.02 -0.02 29 1 -0.02 -0.01 -0.02 -0.02 -0.01 -0.02 0.47 -0.15 0.09 30 1 -0.03 0.00 0.03 -0.03 0.00 0.03 0.08 0.19 -0.18 31 1 0.02 0.01 0.02 0.01 0.01 0.02 -0.06 -0.24 0.33 32 1 -0.00 -0.02 0.01 -0.00 -0.02 0.01 0.01 0.03 -0.02 33 6 -0.03 0.00 -0.02 -0.03 0.00 -0.02 -0.00 -0.00 -0.00 34 1 0.42 0.06 0.28 0.42 0.06 0.28 0.01 -0.02 0.03 35 1 -0.20 0.08 0.23 -0.20 0.08 0.23 0.00 0.03 0.03 36 1 0.26 -0.20 -0.19 0.26 -0.21 -0.19 -0.01 0.02 -0.01 37 1 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 38 1 0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 39 6 -0.03 0.00 0.02 0.03 -0.00 -0.02 -0.00 -0.00 0.00 40 1 0.26 -0.20 0.19 -0.26 0.21 -0.19 -0.01 0.02 0.01 41 1 0.42 0.06 -0.28 -0.42 -0.06 0.28 0.01 -0.02 -0.03 42 1 -0.20 0.08 -0.23 0.20 -0.08 0.23 0.00 0.03 -0.03 43 1 -0.00 -0.02 -0.01 0.00 0.02 0.01 0.01 0.03 0.02 44 1 -0.02 -0.01 0.02 0.02 0.01 -0.02 0.47 -0.15 -0.09 45 1 -0.03 0.00 -0.03 0.03 -0.00 0.03 0.08 0.19 0.18 46 1 0.02 0.01 -0.02 -0.01 -0.01 0.02 -0.06 -0.24 -0.33 94 95 96 A B A Frequencies -- 1477.7041 1481.7724 1482.0553 Red. masses -- 1.0509 1.0510 1.0512 Frc consts -- 1.3520 1.3596 1.3605 IR Inten -- 4.1320 28.1146 3.6053 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 2 6 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 5 6 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 6 6 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.01 7 6 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 -0.00 -0.00 -0.00 -0.01 0.04 -0.02 -0.01 0.03 -0.02 9 6 -0.00 -0.00 -0.00 0.03 0.00 -0.03 0.03 0.00 -0.03 10 1 0.01 -0.01 0.01 -0.36 -0.22 0.23 -0.36 -0.22 0.23 11 1 -0.02 0.02 0.01 -0.02 0.19 0.39 -0.02 0.19 0.39 12 1 0.01 0.02 0.01 -0.05 0.01 -0.24 -0.05 0.01 -0.24 13 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 15 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 16 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 18 6 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.01 19 6 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 22 6 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.01 23 6 0.00 0.00 -0.00 0.03 0.00 0.03 -0.03 -0.00 -0.03 24 1 0.02 -0.02 0.01 -0.02 0.19 -0.39 0.02 -0.19 0.39 25 1 -0.01 -0.02 0.01 -0.05 0.01 0.24 0.05 -0.01 -0.24 26 1 -0.01 0.01 0.01 -0.36 -0.22 -0.23 0.36 0.22 0.23 27 1 0.00 0.00 -0.00 -0.01 0.04 0.02 0.01 -0.03 -0.02 28 6 -0.03 0.02 -0.02 0.00 0.00 -0.01 -0.00 -0.00 0.01 29 1 0.47 -0.15 0.09 -0.01 -0.06 -0.03 0.01 0.05 0.03 30 1 0.08 0.19 -0.18 -0.06 0.02 0.05 0.06 -0.02 -0.05 31 1 -0.06 -0.24 0.33 0.03 0.02 0.07 -0.03 -0.01 -0.07 32 1 0.01 0.03 -0.02 -0.01 -0.01 0.01 0.01 0.01 -0.01 33 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 1 0.01 -0.02 0.02 0.00 0.01 -0.02 -0.00 -0.01 0.01 35 1 0.00 0.03 0.02 -0.01 -0.02 -0.02 0.01 0.02 0.01 36 1 -0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.01 37 1 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 38 1 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 39 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.01 41 1 -0.01 0.02 0.02 0.00 0.01 0.02 0.00 0.01 0.01 42 1 -0.00 -0.03 0.02 -0.01 -0.02 0.02 -0.01 -0.02 0.01 43 1 -0.01 -0.03 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 44 1 -0.47 0.15 0.09 -0.01 -0.06 0.03 -0.01 -0.05 0.03 45 1 -0.08 -0.19 -0.18 -0.06 0.02 -0.05 -0.06 0.02 -0.05 46 1 0.06 0.24 0.33 0.03 0.02 -0.07 0.03 0.01 -0.07 97 98 99 A B B Frequencies -- 1485.8515 1485.8900 1496.3696 Red. masses -- 1.0724 1.0714 1.2939 Frc consts -- 1.3949 1.3938 1.7069 IR Inten -- 5.1616 1.4102 18.3514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.01 0.01 0.02 -0.00 -0.00 -0.01 2 6 -0.01 0.01 -0.02 0.01 -0.01 0.02 -0.02 -0.00 -0.04 3 6 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.04 0.01 4 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.05 0.02 5 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.02 -0.00 -0.03 6 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.05 0.02 7 6 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.04 0.00 8 1 0.01 -0.04 0.03 -0.01 0.04 -0.03 0.04 -0.10 0.07 9 6 0.01 0.02 0.00 -0.01 -0.02 -0.00 -0.01 -0.01 -0.02 10 1 -0.19 0.05 0.00 0.19 -0.05 -0.01 0.12 -0.14 0.07 11 1 0.12 -0.07 0.03 -0.12 0.06 -0.03 -0.17 0.16 0.07 12 1 -0.11 -0.18 -0.11 0.11 0.18 0.11 0.12 0.24 0.04 13 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 14 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 16 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 -0.00 0.03 18 6 -0.01 0.01 0.01 -0.01 0.01 0.01 0.02 0.05 -0.02 19 6 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.04 -0.01 20 6 0.01 -0.01 -0.02 0.01 -0.01 -0.02 -0.02 -0.00 0.04 21 6 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.04 -0.00 22 6 -0.01 0.01 0.01 -0.01 0.01 0.01 0.01 -0.05 -0.02 23 6 -0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.02 24 1 -0.12 0.07 0.03 -0.12 0.06 0.03 -0.17 0.16 -0.07 25 1 0.11 0.18 -0.11 0.11 0.18 -0.11 0.12 0.24 -0.04 26 1 0.19 -0.05 0.00 0.19 -0.05 0.01 0.12 -0.14 -0.07 27 1 -0.01 0.04 0.03 -0.01 0.04 0.03 0.04 -0.10 -0.07 28 6 0.01 0.01 -0.02 0.01 0.01 -0.02 -0.00 -0.00 0.01 29 1 -0.03 -0.22 -0.11 -0.03 -0.22 -0.11 0.07 0.17 0.09 30 1 -0.23 0.09 0.20 -0.23 0.09 0.20 0.18 -0.05 -0.17 31 1 0.12 0.07 0.27 0.12 0.07 0.27 -0.10 -0.09 -0.17 32 1 -0.03 -0.05 0.03 -0.03 -0.05 0.03 0.04 0.05 -0.05 33 6 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.01 0.00 0.02 34 1 0.00 0.12 -0.14 0.00 0.12 -0.14 0.04 0.13 -0.12 35 1 -0.04 -0.19 -0.13 -0.04 -0.18 -0.13 -0.07 -0.19 -0.11 36 1 0.07 -0.13 0.09 0.07 -0.13 0.09 0.09 -0.17 0.09 37 1 0.01 -0.01 0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 38 1 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 39 6 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.01 0.00 -0.02 40 1 -0.07 0.13 0.09 0.07 -0.13 -0.09 0.09 -0.17 -0.09 41 1 -0.00 -0.12 -0.14 0.00 0.12 0.14 0.04 0.13 0.12 42 1 0.04 0.19 -0.13 -0.04 -0.18 0.13 -0.07 -0.19 0.11 43 1 0.03 0.05 0.03 -0.03 -0.05 -0.03 0.04 0.05 0.05 44 1 0.03 0.22 -0.11 -0.03 -0.22 0.11 0.07 0.17 -0.09 45 1 0.23 -0.09 0.20 -0.23 0.09 -0.20 0.18 -0.05 0.17 46 1 -0.12 -0.07 0.27 0.12 0.07 -0.27 -0.10 -0.09 0.17 100 101 102 A B A Frequencies -- 1496.3840 1508.5732 1508.6889 Red. masses -- 1.3010 1.4562 1.4709 Frc consts -- 1.7163 1.9526 1.9726 IR Inten -- 49.4978 94.6049 0.0027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 2 6 -0.02 -0.00 -0.04 0.01 0.05 0.01 0.01 0.05 0.00 3 6 0.00 -0.04 0.01 -0.02 -0.01 -0.03 -0.02 -0.01 -0.03 4 6 0.02 0.05 0.02 0.02 -0.06 0.04 0.02 -0.06 0.04 5 6 -0.02 0.00 -0.03 0.00 0.06 -0.00 0.00 0.06 -0.00 6 6 0.01 -0.05 0.02 -0.03 -0.05 -0.04 -0.03 -0.05 -0.04 7 6 0.00 0.04 -0.00 0.01 -0.02 0.02 0.01 -0.02 0.02 8 1 0.04 -0.11 0.07 -0.02 0.17 -0.06 -0.02 0.17 -0.06 9 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 10 1 0.11 -0.14 0.07 0.20 -0.17 0.09 0.21 -0.18 0.09 11 1 -0.16 0.15 0.07 -0.19 0.16 0.03 -0.19 0.16 0.03 12 1 0.11 0.23 0.04 0.14 0.26 0.10 0.15 0.27 0.10 13 7 0.01 0.00 0.01 -0.00 -0.01 -0.00 0.01 -0.02 -0.00 14 6 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 15 6 0.00 0.01 -0.00 0.00 -0.01 -0.00 0.01 0.01 0.00 16 7 -0.01 -0.00 0.01 -0.00 -0.01 0.00 -0.01 0.02 -0.00 17 6 0.02 -0.00 -0.03 0.00 0.06 0.00 -0.00 -0.06 -0.00 18 6 -0.02 -0.05 0.02 0.02 -0.06 -0.04 -0.02 0.06 0.04 19 6 -0.00 0.04 0.01 -0.02 -0.01 0.03 0.02 0.01 -0.03 20 6 0.02 0.00 -0.04 0.01 0.05 -0.01 -0.01 -0.05 0.00 21 6 -0.00 -0.04 -0.00 0.01 -0.02 -0.02 -0.01 0.02 0.02 22 6 -0.01 0.05 0.02 -0.03 -0.05 0.04 0.03 0.05 -0.04 23 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.01 -0.01 24 1 0.16 -0.15 0.07 -0.19 0.16 -0.03 0.19 -0.16 0.03 25 1 -0.11 -0.23 0.04 0.14 0.26 -0.10 -0.15 -0.27 0.10 26 1 -0.11 0.14 0.07 0.20 -0.17 -0.09 -0.21 0.18 0.09 27 1 -0.04 0.11 0.07 -0.02 0.17 0.06 0.02 -0.17 -0.06 28 6 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.01 -0.00 29 1 -0.07 -0.18 -0.09 -0.02 -0.02 -0.01 0.01 0.02 0.01 30 1 -0.19 0.05 0.17 -0.02 -0.01 0.01 0.01 0.01 -0.01 31 1 0.10 0.09 0.18 0.01 0.00 0.01 -0.01 0.00 -0.00 32 1 -0.04 -0.04 0.05 0.06 0.16 -0.05 -0.06 -0.16 0.05 33 6 0.01 -0.00 -0.02 0.00 -0.00 -0.01 -0.00 0.00 0.01 34 1 -0.04 -0.14 0.13 -0.05 -0.17 0.18 0.04 0.16 -0.17 35 1 0.07 0.20 0.12 0.06 0.21 0.13 -0.06 -0.20 -0.13 36 1 -0.09 0.17 -0.10 -0.08 0.17 -0.11 0.07 -0.16 0.11 37 1 0.01 -0.02 0.01 -0.01 0.02 0.01 0.02 -0.02 -0.01 38 1 -0.01 0.02 0.01 -0.01 0.02 -0.01 -0.02 0.02 -0.01 39 6 -0.01 0.00 -0.02 0.00 -0.00 0.01 0.00 -0.00 0.01 40 1 0.09 -0.17 -0.10 -0.08 0.17 0.11 -0.07 0.16 0.11 41 1 0.04 0.14 0.13 -0.05 -0.17 -0.18 -0.04 -0.16 -0.17 42 1 -0.07 -0.20 0.12 0.06 0.21 -0.13 0.06 0.20 -0.13 43 1 0.04 0.04 0.05 0.06 0.16 0.05 0.06 0.16 0.05 44 1 0.07 0.18 -0.09 -0.02 -0.02 0.01 -0.01 -0.02 0.01 45 1 0.19 -0.05 0.17 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 46 1 -0.10 -0.09 0.18 0.01 0.00 -0.01 0.01 -0.00 -0.00 103 104 105 A B A Frequencies -- 1597.8372 1598.2144 1631.2296 Red. masses -- 6.4569 6.4703 5.1990 Frc consts -- 9.7127 9.7374 8.1507 IR Inten -- 15.8417 5.4777 0.0024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.02 -0.00 2 6 0.14 -0.01 0.20 0.14 -0.01 0.20 -0.01 -0.16 0.02 3 6 -0.10 -0.10 -0.13 -0.10 -0.10 -0.13 0.06 0.19 0.06 4 6 0.10 -0.02 0.14 0.10 -0.01 0.14 -0.03 -0.16 -0.00 5 6 -0.14 0.01 -0.19 -0.14 0.01 -0.19 0.00 0.07 -0.01 6 6 0.10 0.03 0.15 0.10 0.03 0.15 -0.00 -0.14 0.01 7 6 -0.07 0.09 -0.12 -0.07 0.09 -0.12 -0.03 0.20 -0.07 8 1 -0.02 -0.22 0.02 -0.02 -0.22 0.02 0.06 -0.30 0.15 9 6 -0.01 -0.00 -0.02 -0.01 -0.00 -0.02 -0.00 0.01 -0.01 10 1 -0.11 0.06 -0.05 -0.11 0.06 -0.05 0.04 -0.05 0.03 11 1 0.06 -0.02 0.06 0.06 -0.02 0.06 -0.06 0.05 -0.03 12 1 -0.04 -0.05 -0.05 -0.04 -0.05 -0.06 0.02 0.06 -0.01 13 7 0.02 -0.00 0.02 0.02 0.01 0.02 0.06 -0.06 -0.00 14 6 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.08 0.09 0.00 15 6 0.01 0.01 -0.01 -0.00 -0.01 0.00 0.08 -0.09 0.00 16 7 -0.02 0.00 0.02 0.02 0.01 -0.02 -0.06 0.06 -0.00 17 6 0.14 -0.01 -0.19 -0.14 0.01 0.19 -0.00 -0.07 -0.01 18 6 -0.10 0.02 0.14 0.10 -0.01 -0.14 0.03 0.16 -0.00 19 6 0.10 0.10 -0.13 -0.10 -0.10 0.13 -0.06 -0.19 0.06 20 6 -0.14 0.01 0.20 0.14 -0.01 -0.20 0.01 0.16 0.02 21 6 0.07 -0.09 -0.12 -0.07 0.09 0.12 0.03 -0.20 -0.07 22 6 -0.10 -0.03 0.15 0.10 0.03 -0.15 0.00 0.14 0.01 23 6 0.01 0.00 -0.02 -0.01 -0.00 0.02 0.00 -0.01 -0.01 24 1 -0.06 0.02 0.06 0.06 -0.02 -0.06 0.06 -0.05 -0.03 25 1 0.04 0.05 -0.05 -0.04 -0.05 0.06 -0.02 -0.06 -0.01 26 1 0.11 -0.06 -0.05 -0.11 0.06 0.05 -0.04 0.05 0.03 27 1 0.02 0.22 0.02 -0.02 -0.22 -0.02 -0.06 0.30 0.15 28 6 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.02 -0.00 29 1 0.05 0.18 0.07 -0.05 -0.18 -0.07 -0.02 0.01 0.00 30 1 0.09 -0.05 -0.08 -0.09 0.05 0.08 0.02 -0.05 -0.00 31 1 -0.08 -0.13 -0.07 0.08 0.13 0.07 -0.02 -0.03 -0.04 32 1 -0.06 -0.26 0.05 0.06 0.26 -0.05 0.15 0.27 -0.17 33 6 0.02 -0.00 -0.02 -0.02 0.00 0.02 -0.01 -0.01 0.01 34 1 0.01 0.04 -0.07 -0.01 -0.04 0.07 0.03 0.06 -0.06 35 1 0.01 -0.01 -0.02 -0.01 0.01 0.02 -0.04 -0.06 -0.00 36 1 -0.02 0.00 0.03 0.02 -0.00 -0.03 -0.00 -0.06 0.07 37 1 0.02 -0.01 0.05 -0.01 0.02 -0.04 0.01 0.16 -0.00 38 1 -0.02 0.01 0.05 -0.01 0.02 0.04 -0.01 -0.16 -0.00 39 6 -0.02 0.00 -0.02 -0.02 0.00 -0.02 0.01 0.01 0.01 40 1 0.02 -0.00 0.03 0.02 -0.00 0.03 0.00 0.06 0.07 41 1 -0.01 -0.04 -0.07 -0.01 -0.04 -0.07 -0.03 -0.06 -0.06 42 1 -0.01 0.01 -0.02 -0.01 0.01 -0.02 0.04 0.06 -0.00 43 1 0.06 0.26 0.05 0.06 0.26 0.05 -0.15 -0.27 -0.17 44 1 -0.05 -0.18 0.07 -0.05 -0.18 0.07 0.02 -0.01 0.00 45 1 -0.09 0.05 -0.08 -0.09 0.05 -0.08 -0.02 0.05 -0.00 46 1 0.08 0.13 -0.07 0.08 0.13 -0.07 0.02 0.03 -0.04 106 107 108 B A B Frequencies -- 1635.3773 1676.5227 1678.8282 Red. masses -- 5.3582 6.3223 10.3213 Frc consts -- 8.4432 10.4700 17.1394 IR Inten -- 34.5755 0.3262 186.8261 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 2 6 -0.01 -0.17 0.02 0.00 0.06 -0.01 -0.00 -0.04 0.01 3 6 0.07 0.20 0.06 -0.02 -0.08 -0.02 0.02 0.06 0.02 4 6 -0.02 -0.17 0.00 -0.00 0.09 -0.01 -0.00 -0.07 0.00 5 6 0.00 0.08 -0.01 0.01 -0.02 0.01 -0.01 -0.05 -0.01 6 6 -0.01 -0.15 0.01 0.01 0.07 0.00 -0.01 -0.04 0.00 7 6 -0.03 0.21 -0.08 0.01 -0.08 0.03 -0.01 0.06 -0.02 8 1 0.06 -0.31 0.16 -0.02 0.09 -0.05 0.02 -0.07 0.04 9 6 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 1 0.04 -0.06 0.04 0.00 0.03 -0.02 -0.01 -0.02 0.02 11 1 -0.06 0.05 -0.03 0.03 -0.03 0.00 -0.02 0.02 0.01 12 1 0.02 0.06 -0.01 -0.00 -0.01 0.02 0.00 0.02 -0.02 13 7 0.04 -0.05 -0.00 0.16 -0.18 -0.01 -0.26 0.33 0.01 14 6 -0.04 0.04 0.00 -0.23 0.30 0.01 0.30 -0.33 -0.01 15 6 -0.04 0.04 -0.00 0.23 -0.30 0.01 0.30 -0.33 0.01 16 7 0.04 -0.05 0.00 -0.16 0.18 -0.01 -0.26 0.33 -0.01 17 6 0.00 0.08 0.01 -0.01 0.02 0.01 -0.01 -0.05 0.01 18 6 -0.02 -0.17 -0.00 0.00 -0.09 -0.01 -0.00 -0.07 -0.00 19 6 0.07 0.20 -0.06 0.02 0.08 -0.02 0.02 0.06 -0.02 20 6 -0.01 -0.17 -0.02 -0.00 -0.06 -0.01 -0.00 -0.04 -0.01 21 6 -0.03 0.21 0.08 -0.01 0.08 0.03 -0.01 0.06 0.02 22 6 -0.01 -0.15 -0.01 -0.01 -0.07 0.00 -0.01 -0.04 -0.00 23 6 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.06 0.05 0.03 -0.03 0.03 0.00 -0.02 0.02 -0.01 25 1 0.02 0.06 0.01 0.00 0.01 0.02 0.00 0.02 0.02 26 1 0.04 -0.06 -0.04 -0.00 -0.03 -0.02 -0.01 -0.02 -0.02 27 1 0.06 -0.31 -0.16 0.02 -0.09 -0.05 0.02 -0.07 -0.04 28 6 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 29 1 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 1 -0.02 0.05 0.00 -0.00 0.02 0.00 -0.00 0.01 0.00 31 1 0.02 0.04 0.04 0.01 0.01 0.01 0.00 0.01 0.01 32 1 -0.15 -0.27 0.17 -0.05 -0.07 0.05 -0.04 -0.06 0.05 33 6 0.01 0.02 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 34 1 -0.04 -0.07 0.06 -0.03 -0.04 0.04 -0.02 -0.03 0.02 35 1 0.05 0.07 0.00 0.03 0.04 0.01 0.03 0.04 0.01 36 1 0.00 0.07 -0.07 -0.01 0.04 -0.03 -0.02 0.04 -0.03 37 1 -0.03 -0.02 0.00 0.01 0.48 -0.00 0.18 0.23 -0.01 38 1 -0.03 -0.02 -0.00 -0.01 -0.48 -0.00 0.18 0.23 0.01 39 6 0.01 0.02 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 40 1 0.00 0.07 0.07 0.01 -0.04 -0.03 -0.02 0.04 0.03 41 1 -0.04 -0.07 -0.06 0.03 0.04 0.04 -0.02 -0.03 -0.02 42 1 0.05 0.07 -0.00 -0.03 -0.04 0.01 0.03 0.04 -0.01 43 1 -0.15 -0.27 -0.17 0.05 0.07 0.05 -0.04 -0.06 -0.05 44 1 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 -0.02 0.05 -0.00 0.00 -0.02 0.00 -0.00 0.01 -0.00 46 1 0.02 0.04 -0.04 -0.01 -0.01 0.01 0.00 0.01 -0.01 109 110 111 B A B Frequencies -- 3019.1991 3019.2186 3024.6545 Red. masses -- 1.0406 1.0406 1.0378 Frc consts -- 5.5887 5.5888 5.5939 IR Inten -- 116.9209 2.1732 24.0391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.02 0.02 0.03 -0.02 -0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 9 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 1 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.01 -0.01 11 1 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.01 12 1 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.02 0.01 0.01 13 7 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 1 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.01 25 1 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.01 26 1 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.01 27 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 28 6 -0.02 -0.03 -0.02 -0.02 -0.03 -0.02 -0.00 -0.00 -0.00 29 1 0.08 0.09 -0.26 0.08 0.09 -0.26 0.00 0.00 -0.01 30 1 0.39 0.14 0.37 0.39 0.14 0.37 0.02 0.01 0.02 31 1 -0.28 0.15 0.07 -0.28 0.15 0.07 -0.01 0.01 0.00 32 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 33 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.03 34 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.14 0.22 0.16 35 1 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.29 -0.28 0.31 36 1 0.01 0.01 0.01 0.01 0.01 0.01 -0.26 -0.22 -0.16 37 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 38 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 39 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 0.03 40 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.26 -0.22 0.16 41 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.14 0.22 -0.16 42 1 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.29 -0.28 -0.31 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 44 1 0.08 0.09 0.26 -0.08 -0.09 -0.26 0.00 0.00 0.01 45 1 0.39 0.14 -0.37 -0.39 -0.14 0.37 0.02 0.01 -0.02 46 1 -0.28 0.15 -0.07 0.28 -0.15 0.07 -0.01 0.01 -0.00 112 113 114 A B A Frequencies -- 3024.6864 3030.0471 3030.0791 Red. masses -- 1.0378 1.0393 1.0393 Frc consts -- 5.5940 5.6218 5.6219 IR Inten -- 58.0925 24.4506 31.4469 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 9 6 -0.00 0.00 -0.00 -0.02 0.02 -0.02 -0.02 0.02 -0.02 10 1 0.00 0.01 0.01 0.04 0.20 0.25 0.04 0.20 0.25 11 1 -0.01 -0.01 0.01 -0.21 -0.26 0.10 -0.21 -0.26 0.10 12 1 0.02 -0.01 -0.01 0.46 -0.20 -0.14 0.46 -0.20 -0.14 13 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 16 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.02 0.02 0.02 0.02 -0.02 -0.02 24 1 0.01 0.01 0.01 -0.21 -0.26 -0.10 0.21 0.26 0.10 25 1 -0.02 0.01 -0.01 0.46 -0.20 0.14 -0.46 0.20 -0.14 26 1 -0.00 -0.01 0.01 0.04 0.20 -0.25 -0.04 -0.20 0.25 27 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.01 30 1 0.02 0.01 0.02 0.01 0.00 0.01 -0.01 -0.00 -0.01 31 1 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 32 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 6 0.01 0.02 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 1 -0.14 0.22 0.16 -0.01 0.01 0.01 0.01 -0.01 -0.01 35 1 0.29 -0.28 0.31 0.02 -0.01 0.02 -0.01 0.01 -0.02 36 1 -0.26 -0.22 -0.16 -0.01 -0.01 -0.01 0.01 0.01 0.01 37 1 -0.00 -0.00 -0.00 -0.07 -0.02 -0.00 0.07 0.02 0.00 38 1 0.00 0.00 -0.00 -0.07 -0.02 0.00 -0.07 -0.02 0.00 39 6 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.26 0.22 -0.16 -0.01 -0.01 0.01 -0.01 -0.01 0.01 41 1 0.14 -0.22 0.16 -0.01 0.01 -0.01 -0.01 0.01 -0.01 42 1 -0.29 0.28 0.31 0.02 -0.01 -0.02 0.01 -0.01 -0.02 43 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 45 1 -0.02 -0.01 0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 46 1 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 115 116 117 A B B Frequencies -- 3061.8478 3062.0352 3068.7361 Red. masses -- 1.0878 1.0873 1.0952 Frc consts -- 6.0086 6.0065 6.0767 IR Inten -- 1.3782 71.4765 46.0279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.05 0.02 0.03 2 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 9 6 -0.00 -0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.00 10 1 -0.02 -0.06 -0.07 0.02 0.06 0.08 0.00 -0.00 -0.00 11 1 0.05 0.07 -0.03 -0.06 -0.08 0.03 -0.00 -0.00 0.00 12 1 0.01 -0.01 -0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 13 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 0.06 0.02 -0.00 -0.06 -0.01 0.00 -0.00 -0.00 -0.00 15 6 -0.06 -0.02 -0.00 -0.06 -0.01 -0.00 -0.00 -0.00 0.00 16 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 24 1 -0.05 -0.07 -0.03 -0.06 -0.08 -0.03 -0.00 -0.00 -0.00 25 1 -0.01 0.01 -0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.00 26 1 0.02 0.06 -0.07 0.02 0.06 -0.08 0.00 -0.00 0.00 27 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.05 0.02 -0.03 29 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.09 -0.08 0.23 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.29 0.11 0.28 31 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.42 -0.24 -0.13 32 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 35 1 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 1 0.67 0.19 0.01 0.66 0.19 0.01 0.00 0.00 0.00 38 1 -0.67 -0.19 0.01 0.66 0.19 -0.01 0.00 0.00 -0.00 39 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.08 -0.23 45 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.29 0.11 -0.28 46 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.42 -0.24 0.13 118 119 120 A B A Frequencies -- 3068.7384 3070.0889 3070.1121 Red. masses -- 1.0952 1.0980 1.0981 Frc consts -- 6.0767 6.0978 6.0980 IR Inten -- 12.1541 33.9951 8.1976 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 1 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 7 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 16 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 1 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.05 0.02 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 1 -0.09 -0.08 0.23 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 1 0.29 0.11 0.28 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.42 -0.24 -0.13 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 33 6 0.00 -0.00 0.00 -0.05 0.00 -0.03 -0.05 0.00 -0.03 34 1 -0.00 0.00 0.00 0.06 -0.10 -0.09 0.06 -0.10 -0.09 35 1 -0.00 0.00 -0.00 0.25 -0.27 0.28 0.25 -0.27 0.28 36 1 -0.00 -0.00 -0.00 0.35 0.32 0.20 0.35 0.32 0.20 37 1 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 38 1 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 39 6 -0.00 0.00 0.00 -0.05 0.00 0.03 0.05 -0.00 -0.03 40 1 0.00 0.00 -0.00 0.35 0.32 -0.20 -0.35 -0.32 0.20 41 1 0.00 -0.00 0.00 0.06 -0.10 0.09 -0.06 0.10 -0.09 42 1 0.00 -0.00 -0.00 0.25 -0.27 -0.28 -0.25 0.27 0.28 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.09 0.08 0.23 -0.00 -0.00 -0.00 0.00 0.00 0.00 45 1 -0.29 -0.11 0.28 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 1 -0.42 0.24 -0.13 0.00 -0.00 0.00 -0.00 0.00 -0.00 121 122 123 A B B Frequencies -- 3080.1390 3080.2397 3098.3863 Red. masses -- 1.0974 1.0973 1.1019 Frc consts -- 6.1339 6.1339 6.2324 IR Inten -- 26.1822 31.6920 18.2550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.00 0.05 2 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.02 9 6 -0.05 0.00 0.04 -0.05 0.00 0.04 0.00 0.00 0.00 10 1 -0.06 -0.19 -0.23 -0.06 -0.19 -0.23 -0.00 -0.00 -0.00 11 1 0.24 0.32 -0.11 0.24 0.32 -0.11 -0.00 -0.00 0.00 12 1 0.41 -0.19 -0.12 0.41 -0.19 -0.12 -0.00 0.00 0.00 13 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 16 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 20 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 23 6 0.05 -0.00 0.04 -0.05 0.00 -0.04 0.00 0.00 -0.00 24 1 -0.24 -0.32 -0.11 0.24 0.32 0.11 -0.00 -0.00 -0.00 25 1 -0.41 0.19 -0.12 0.41 -0.19 0.12 -0.00 0.00 -0.00 26 1 0.06 0.19 -0.23 -0.06 -0.19 0.23 -0.00 -0.00 0.00 27 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 0.01 -0.02 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.00 -0.05 29 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.18 -0.19 0.53 30 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.07 0.02 0.04 31 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.32 0.18 0.08 32 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 33 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.10 -0.03 -0.00 0.12 0.03 0.00 0.00 0.00 0.00 38 1 0.10 0.03 -0.00 0.12 0.03 -0.00 0.00 0.00 -0.00 39 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.18 -0.19 -0.53 45 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.07 0.02 -0.04 46 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.32 0.18 -0.08 124 125 126 A B A Frequencies -- 3098.3877 3103.3153 3103.3379 Red. masses -- 1.1019 1.1021 1.1020 Frc consts -- 6.2324 6.2533 6.2532 IR Inten -- 39.2403 16.9164 26.1257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 9 6 -0.00 -0.00 -0.00 -0.02 -0.05 -0.02 -0.02 -0.05 -0.02 10 1 0.00 0.00 0.00 0.07 0.29 0.38 0.06 0.27 0.35 11 1 0.00 0.00 -0.00 0.23 0.29 -0.12 0.22 0.28 -0.11 12 1 0.00 -0.00 -0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 13 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 -0.02 -0.05 0.02 0.02 0.05 -0.02 24 1 -0.00 -0.00 -0.00 0.23 0.29 0.12 -0.22 -0.28 -0.11 25 1 -0.00 0.00 -0.00 -0.04 0.00 -0.00 0.03 -0.00 0.00 26 1 -0.00 -0.00 0.00 0.07 0.29 -0.38 -0.06 -0.27 0.35 27 1 0.01 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.01 -0.02 28 6 0.04 -0.00 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 1 -0.18 -0.19 0.53 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 1 0.07 0.02 0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 1 -0.32 0.18 0.08 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 1 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 33 6 0.00 -0.00 -0.00 -0.01 0.03 0.01 0.01 -0.03 -0.02 34 1 -0.00 0.00 0.00 0.13 -0.20 -0.16 -0.16 0.24 0.19 35 1 -0.00 0.00 -0.00 0.04 -0.03 0.05 -0.05 0.04 -0.05 36 1 0.00 0.00 0.00 -0.10 -0.08 -0.06 0.12 0.10 0.07 37 1 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.02 0.00 0.00 38 1 0.00 0.00 0.00 -0.02 -0.00 0.00 -0.02 -0.00 0.00 39 6 -0.00 0.00 -0.00 -0.01 0.03 -0.01 -0.01 0.03 -0.02 40 1 -0.00 -0.00 0.00 -0.10 -0.08 0.06 -0.12 -0.10 0.07 41 1 0.00 -0.00 0.00 0.13 -0.20 0.16 0.16 -0.24 0.19 42 1 0.00 -0.00 -0.00 0.04 -0.03 -0.05 0.05 -0.04 -0.05 43 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 44 1 0.18 0.19 0.53 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 45 1 -0.07 -0.02 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 0.32 -0.18 0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 127 128 129 B A B Frequencies -- 3103.4685 3103.5478 3148.4143 Red. masses -- 1.1018 1.1018 1.0894 Frc consts -- 6.2522 6.2527 6.3625 IR Inten -- 79.4861 2.7601 25.9180 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.03 -0.03 4 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.03 8 1 -0.01 -0.00 -0.01 0.01 0.01 0.01 0.25 0.21 0.35 9 6 -0.01 -0.03 -0.01 0.01 0.03 0.01 -0.00 -0.00 -0.00 10 1 0.04 0.15 0.20 -0.04 -0.18 -0.24 0.00 0.01 0.02 11 1 0.12 0.15 -0.06 -0.15 -0.18 0.07 0.00 0.00 -0.00 12 1 -0.02 0.00 0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 13 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.03 0.03 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 21 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.02 0.03 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 23 6 -0.01 -0.03 0.01 -0.01 -0.03 0.01 -0.00 -0.00 0.00 24 1 0.12 0.15 0.06 0.15 0.18 0.07 0.00 0.00 0.00 25 1 -0.02 0.00 -0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 26 1 0.04 0.15 -0.20 0.04 0.18 -0.24 0.00 0.01 -0.02 27 1 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.25 0.21 -0.35 28 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 29 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 32 1 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.22 -0.29 -0.36 33 6 0.01 -0.05 -0.03 0.01 -0.05 -0.03 -0.00 0.00 0.00 34 1 -0.25 0.38 0.30 -0.24 0.36 0.28 0.01 -0.02 -0.01 35 1 -0.07 0.06 -0.09 -0.07 0.06 -0.08 0.00 -0.00 0.00 36 1 0.19 0.16 0.11 0.18 0.15 0.10 -0.00 -0.00 -0.00 37 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 39 6 0.01 -0.05 0.03 -0.01 0.05 -0.03 -0.00 0.00 -0.00 40 1 0.19 0.16 -0.11 -0.18 -0.15 0.10 -0.00 -0.00 0.00 41 1 -0.25 0.38 -0.30 0.24 -0.36 0.28 0.01 -0.02 0.01 42 1 -0.07 0.06 0.09 0.07 -0.06 -0.08 0.00 -0.00 -0.00 43 1 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.22 -0.29 0.36 44 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 130 131 132 A B A Frequencies -- 3148.4147 3150.4630 3150.5821 Red. masses -- 1.0894 1.0900 1.0900 Frc consts -- 6.3625 6.3742 6.3746 IR Inten -- 58.5181 63.9306 0.2565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.02 0.03 -0.03 0.02 -0.02 0.03 0.02 -0.02 0.03 4 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 8 1 0.25 0.21 0.35 0.27 0.22 0.38 0.27 0.22 0.38 9 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.00 0.01 0.02 0.00 0.01 0.02 0.00 0.01 0.02 11 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 15 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 0.02 -0.03 -0.03 0.02 -0.02 -0.03 -0.02 0.02 0.03 20 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 0.02 0.02 -0.03 -0.02 -0.02 0.03 0.02 0.02 -0.03 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 26 1 -0.00 -0.01 0.02 0.00 0.01 -0.02 -0.00 -0.01 0.02 27 1 -0.25 -0.21 0.35 0.27 0.22 -0.38 -0.27 -0.22 0.38 28 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 1 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.01 -0.01 0.02 30 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 1 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 32 1 -0.22 0.29 0.36 -0.21 0.27 0.34 0.21 -0.27 -0.34 33 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 34 1 -0.01 0.02 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 38 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 39 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 0.01 -0.02 0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 42 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 43 1 0.22 -0.29 0.36 -0.21 0.27 -0.34 -0.21 0.27 -0.34 44 1 0.01 0.01 0.01 0.01 0.01 0.02 0.01 0.01 0.02 45 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 7 and mass 14.00307 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 7 and mass 14.00307 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Molecular mass: 292.19395 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2212.437782 19413.464419 20031.394816 X -0.078455 0.000000 0.996918 Y 0.996918 0.000000 0.078455 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03915 0.00446 0.00432 Rotational constants (GHZ): 0.81573 0.09296 0.09010 Zero-point vibrational energy 1015597.8 (Joules/Mol) 242.73371 (Kcal/Mol) Warning -- explicit consideration of 40 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.48 35.57 35.90 39.25 42.09 (Kelvin) 84.92 86.11 148.07 194.78 196.03 200.45 208.88 212.46 254.35 268.00 270.18 316.44 327.70 329.32 355.87 396.36 399.12 434.97 457.76 466.59 555.42 577.75 620.23 623.13 735.26 739.82 749.33 750.30 775.69 781.60 822.50 824.03 841.10 863.51 871.47 899.86 1079.10 1095.14 1144.54 1198.94 1260.47 1261.59 1299.13 1299.20 1351.89 1364.66 1397.11 1398.60 1416.93 1472.73 1478.47 1480.93 1486.23 1486.61 1514.21 1516.11 1524.25 1524.42 1527.64 1527.69 1529.40 1529.43 1672.45 1682.75 1689.28 1761.03 1771.00 1841.46 1842.53 1864.27 1866.65 1891.56 1891.89 1913.63 1985.45 2027.56 2027.61 2030.56 2030.63 2035.65 2035.65 2067.26 2068.32 2087.73 2092.21 2112.36 2112.36 2126.07 2126.09 2131.94 2132.35 2137.81 2137.86 2152.94 2152.96 2170.50 2170.67 2298.93 2299.47 2346.98 2352.94 2412.14 2415.46 4343.95 4343.98 4351.80 4351.85 4359.56 4359.61 4405.32 4405.59 4415.23 4415.23 4417.17 4417.21 4431.63 4431.78 4457.89 4457.89 4464.98 4465.01 4465.20 4465.31 4529.87 4529.87 4532.81 4532.99 Zero-point correction= 0.386821 (Hartree/Particle) Thermal correction to Energy= 0.410587 Thermal correction to Enthalpy= 0.411531 Thermal correction to Gibbs Free Energy= 0.330799 Sum of electronic and zero-point Energies= -885.958368 Sum of electronic and thermal Energies= -885.934602 Sum of electronic and thermal Enthalpies= -885.933658 Sum of electronic and thermal Free Energies= -886.014389 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 257.647 87.211 169.915 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.914 Rotational 0.889 2.981 33.730 Vibrational 255.870 81.249 93.270 Vibration 1 0.593 1.986 7.309 Vibration 2 0.593 1.985 6.213 Vibration 3 0.593 1.985 6.195 Vibration 4 0.593 1.984 6.018 Vibration 5 0.593 1.984 5.880 Vibration 6 0.596 1.974 4.490 Vibration 7 0.597 1.973 4.462 Vibration 8 0.605 1.947 3.398 Vibration 9 0.613 1.918 2.868 Vibration 10 0.614 1.917 2.856 Vibration 11 0.615 1.914 2.813 Vibration 12 0.617 1.908 2.734 Vibration 13 0.617 1.905 2.702 Vibration 14 0.628 1.871 2.362 Vibration 15 0.632 1.859 2.265 Vibration 16 0.632 1.857 2.250 Vibration 17 0.647 1.811 1.960 Vibration 18 0.651 1.799 1.897 Vibration 19 0.652 1.797 1.888 Vibration 20 0.661 1.767 1.749 Vibration 21 0.677 1.719 1.562 Vibration 22 0.678 1.715 1.550 Vibration 23 0.694 1.669 1.404 Vibration 24 0.705 1.639 1.320 Vibration 25 0.709 1.627 1.288 Vibration 26 0.755 1.500 1.015 Vibration 27 0.767 1.467 0.957 Vibration 28 0.792 1.403 0.855 Vibration 29 0.794 1.398 0.849 Vibration 30 0.866 1.226 0.631 Vibration 31 0.869 1.219 0.624 Vibration 32 0.876 1.204 0.608 Vibration 33 0.876 1.202 0.607 Vibration 34 0.894 1.164 0.567 Vibration 35 0.898 1.155 0.558 Vibration 36 0.928 1.093 0.501 Vibration 37 0.929 1.090 0.499 Vibration 38 0.942 1.065 0.477 Vibration 39 0.958 1.031 0.449 Vibration 40 0.964 1.020 0.440 Q Log10(Q) Ln(Q) Total Bot 0.696565-152 -152.157038 -350.354528 Total V=0 0.586159D+26 25.768015 59.333048 Vib (Bot) 0.675838-167 -167.170157 -384.923512 Vib (Bot) 1 0.145532D+02 1.162958 2.677810 Vib (Bot) 2 0.837685D+01 0.923081 2.125472 Vib (Bot) 3 0.829942D+01 0.919048 2.116185 Vib (Bot) 4 0.759152D+01 0.880329 2.027032 Vib (Bot) 5 0.707839D+01 0.849934 1.957046 Vib (Bot) 6 0.349914D+01 0.543961 1.252516 Vib (Bot) 7 0.345025D+01 0.537850 1.238446 Vib (Bot) 8 0.199304D+01 0.299516 0.689661 Vib (Bot) 9 0.150382D+01 0.177196 0.408008 Vib (Bot) 10 0.149392D+01 0.174327 0.401402 Vib (Bot) 11 0.145975D+01 0.164278 0.378264 Vib (Bot) 12 0.139860D+01 0.145692 0.335469 Vib (Bot) 13 0.137409D+01 0.138016 0.317794 Vib (Bot) 14 0.113739D+01 0.055910 0.128738 Vib (Bot) 15 0.107589D+01 0.031769 0.073152 Vib (Bot) 16 0.106664D+01 0.028019 0.064516 Vib (Bot) 17 0.899383D+00 -0.046055 -0.106047 Vib (Bot) 18 0.865598D+00 -0.062684 -0.144335 Vib (Bot) 19 0.860915D+00 -0.065040 -0.149760 Vib (Bot) 20 0.790065D+00 -0.102337 -0.235641 Vib (Bot) 21 0.699562D+00 -0.155174 -0.357301 Vib (Bot) 22 0.694025D+00 -0.158625 -0.365247 Vib (Bot) 23 0.628237D+00 -0.201877 -0.464838 Vib (Bot) 24 0.591490D+00 -0.228053 -0.525110 Vib (Bot) 25 0.578171D+00 -0.237944 -0.547886 Vib (Bot) 26 0.466380D+00 -0.331260 -0.762754 Vib (Bot) 27 0.443360D+00 -0.353243 -0.813373 Vib (Bot) 28 0.403848D+00 -0.393782 -0.906717 Vib (Bot) 29 0.401334D+00 -0.396494 -0.912961 Vib (Bot) 30 0.318445D+00 -0.496965 -1.144305 Vib (Bot) 31 0.315577D+00 -0.500894 -1.153351 Vib (Bot) 32 0.309698D+00 -0.509061 -1.172156 Vib (Bot) 33 0.309106D+00 -0.509892 -1.174070 Vib (Bot) 34 0.294110D+00 -0.531490 -1.223800 Vib (Bot) 35 0.290756D+00 -0.536471 -1.235271 Vib (Bot) 36 0.268780D+00 -0.570603 -1.313862 Vib (Bot) 37 0.267996D+00 -0.571871 -1.316782 Vib (Bot) 38 0.259465D+00 -0.585922 -1.349134 Vib (Bot) 39 0.248751D+00 -0.604236 -1.391304 Vib (Bot) 40 0.245078D+00 -0.610696 -1.406180 Vib (V=0) 0.568717D+11 10.754896 24.764064 Vib (V=0) 1 0.150618D+02 1.177876 2.712160 Vib (V=0) 2 0.889176D+01 0.948988 2.185125 Vib (V=0) 3 0.881446D+01 0.945196 2.176394 Vib (V=0) 4 0.810797D+01 0.908912 2.092848 Vib (V=0) 5 0.759602D+01 0.880586 2.027625 Vib (V=0) 6 0.403468D+01 0.605809 1.394926 Vib (V=0) 7 0.398629D+01 0.600569 1.382861 Vib (V=0) 8 0.255480D+01 0.407357 0.937974 Vib (V=0) 9 0.208476D+01 0.319057 0.734655 Vib (V=0) 10 0.207537D+01 0.317096 0.730140 Vib (V=0) 11 0.204301D+01 0.310269 0.714422 Vib (V=0) 12 0.198529D+01 0.297823 0.685763 Vib (V=0) 13 0.196224D+01 0.292751 0.674084 Vib (V=0) 14 0.174244D+01 0.241158 0.555287 Vib (V=0) 15 0.168640D+01 0.226961 0.522597 Vib (V=0) 16 0.167802D+01 0.224797 0.517613 Vib (V=0) 17 0.152902D+01 0.184414 0.424629 Vib (V=0) 18 0.149963D+01 0.175984 0.405218 Vib (V=0) 19 0.149558D+01 0.174809 0.402512 Vib (V=0) 20 0.143499D+01 0.156848 0.361156 Vib (V=0) 21 0.135988D+01 0.133499 0.307394 Vib (V=0) 22 0.135538D+01 0.132060 0.304080 Vib (V=0) 23 0.130292D+01 0.114918 0.264608 Vib (V=0) 24 0.127451D+01 0.105342 0.242559 Vib (V=0) 25 0.126438D+01 0.101879 0.234584 Vib (V=0) 26 0.118375D+01 0.073259 0.168685 Vib (V=0) 27 0.116826D+01 0.067539 0.155513 Vib (V=0) 28 0.114272D+01 0.057941 0.133414 Vib (V=0) 29 0.114115D+01 0.057341 0.132034 Vib (V=0) 30 0.109280D+01 0.038539 0.088740 Vib (V=0) 31 0.109126D+01 0.037928 0.087334 Vib (V=0) 32 0.108814D+01 0.036686 0.084473 Vib (V=0) 33 0.108783D+01 0.036562 0.084187 Vib (V=0) 34 0.108009D+01 0.033459 0.077042 Vib (V=0) 35 0.107839D+01 0.032777 0.075472 Vib (V=0) 36 0.106766D+01 0.028435 0.065473 Vib (V=0) 37 0.106729D+01 0.028284 0.065126 Vib (V=0) 38 0.106331D+01 0.026661 0.061390 Vib (V=0) 39 0.105846D+01 0.024674 0.056814 Vib (V=0) 40 0.105683D+01 0.024006 0.055277 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.196318D+09 8.292961 19.095248 Rotational 0.524999D+07 6.720158 15.473736 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002265 0.000001061 -0.000000464 2 6 0.000011237 0.000000591 -0.000000096 3 6 -0.000004977 0.000004000 -0.000008985 4 6 -0.000005223 0.000000015 0.000006951 5 6 0.000010328 -0.000003658 0.000011107 6 6 -0.000006634 -0.000000635 -0.000012546 7 6 -0.000004886 -0.000004084 0.000010337 8 1 0.000000863 0.000000374 -0.000000769 9 6 -0.000000026 0.000004206 -0.000000476 10 1 0.000000378 0.000001280 -0.000000307 11 1 0.000000751 -0.000002287 0.000000789 12 1 -0.000000141 -0.000001862 0.000001824 13 7 0.000003937 0.000004132 -0.000009766 14 6 -0.000013261 -0.000005430 0.000004640 15 6 -0.000010027 -0.000010283 -0.000004537 16 7 0.000005365 0.000002144 0.000009724 17 6 0.000000406 0.000010901 -0.000011155 18 6 -0.000001983 -0.000004878 -0.000006919 19 6 0.000001901 -0.000006076 0.000008999 20 6 0.000004755 0.000010199 0.000000025 21 6 -0.000005679 -0.000003045 -0.000010290 22 6 -0.000002995 -0.000005862 0.000012589 23 6 0.000003894 -0.000001597 0.000000459 24 1 -0.000001844 0.000001549 -0.000000785 25 1 -0.000001791 0.000000559 -0.000001815 26 1 0.000001330 -0.000000127 0.000000299 27 1 0.000000675 0.000000663 0.000000762 28 6 0.000000138 -0.000002496 0.000000473 29 1 0.000002143 -0.000002696 -0.000000413 30 1 -0.000002587 0.000002669 -0.000001016 31 1 -0.000000877 0.000002190 0.000000871 32 1 0.000000522 0.000001107 -0.000000386 33 6 -0.000002856 0.000002336 0.000000581 34 1 -0.000000378 0.000000461 0.000000184 35 1 0.000001996 0.000000324 0.000001188 36 1 0.000001765 -0.000002133 -0.000000465 37 1 0.000006285 0.000003845 0.000000126 38 1 0.000005917 0.000004388 -0.000000180 39 6 0.000001094 -0.000003525 -0.000000574 40 1 -0.000001314 0.000002437 0.000000463 41 1 0.000000285 -0.000000523 -0.000000184 42 1 0.000001040 0.000001725 -0.000001201 43 1 0.000001225 0.000000071 0.000000378 44 1 -0.000001695 0.000002998 0.000000411 45 1 0.000001513 -0.000003394 0.000001021 46 1 0.000001697 -0.000001636 -0.000000875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013261 RMS 0.000004551 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008582 RMS 0.000002198 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00005 0.00005 0.00105 0.00109 0.00139 Eigenvalues --- 0.00139 0.00612 0.00634 0.00730 0.01497 Eigenvalues --- 0.01505 0.01603 0.01604 0.01649 0.01650 Eigenvalues --- 0.01915 0.01916 0.01959 0.01960 0.02140 Eigenvalues --- 0.02142 0.02379 0.02380 0.02456 0.02456 Eigenvalues --- 0.02809 0.02811 0.03672 0.03824 0.04281 Eigenvalues --- 0.05459 0.05612 0.05612 0.05623 0.05626 Eigenvalues --- 0.05685 0.05687 0.05704 0.05708 0.05780 Eigenvalues --- 0.05780 0.05827 0.05828 0.10474 0.11816 Eigenvalues --- 0.11819 0.11925 0.11926 0.12005 0.12005 Eigenvalues --- 0.12119 0.12119 0.12574 0.12576 0.13024 Eigenvalues --- 0.14031 0.14032 0.14200 0.14206 0.14384 Eigenvalues --- 0.14399 0.14439 0.14439 0.14890 0.14897 Eigenvalues --- 0.15021 0.15023 0.17352 0.17586 0.17951 Eigenvalues --- 0.18024 0.18063 0.19072 0.19175 0.19210 Eigenvalues --- 0.19226 0.19784 0.19828 0.20273 0.20292 Eigenvalues --- 0.21573 0.21675 0.22073 0.24154 0.24203 Eigenvalues --- 0.29758 0.30055 0.30263 0.30277 0.30920 Eigenvalues --- 0.30959 0.31435 0.32674 0.32680 0.32785 Eigenvalues --- 0.32785 0.32801 0.32812 0.32939 0.33046 Eigenvalues --- 0.33153 0.33390 0.33396 0.33563 0.33598 Eigenvalues --- 0.33626 0.34202 0.34211 0.34287 0.34288 Eigenvalues --- 0.34338 0.34342 0.34936 0.34945 0.35242 Eigenvalues --- 0.35246 0.35280 0.35285 0.36006 0.36194 Eigenvalues --- 0.42060 0.42080 0.43840 0.43864 0.45516 Eigenvalues --- 0.45529 0.47286 0.47302 0.49446 0.49480 Eigenvalues --- 0.69871 0.70406 Angle between quadratic step and forces= 78.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01116651 RMS(Int)= 0.00018750 Iteration 2 RMS(Cart)= 0.00019406 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 5.04D-09 for atom 45. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84974 -0.00000 0.00000 0.00001 0.00001 2.84975 R2 2.06179 0.00000 0.00000 -0.00011 -0.00011 2.06168 R3 2.06854 -0.00000 0.00000 -0.00014 -0.00014 2.06840 R4 2.06408 0.00000 0.00000 0.00025 0.00025 2.06433 R5 2.63869 -0.00001 0.00000 0.00023 0.00023 2.63892 R6 2.63001 0.00001 0.00000 -0.00024 -0.00024 2.62977 R7 2.62713 0.00001 0.00000 -0.00025 -0.00025 2.62688 R8 2.05126 0.00000 0.00000 0.00003 0.00003 2.05129 R9 2.66589 -0.00000 0.00000 0.00027 0.00027 2.66616 R10 2.84698 0.00000 0.00000 0.00000 0.00000 2.84698 R11 2.66164 0.00001 0.00000 -0.00020 -0.00020 2.66144 R12 2.66780 -0.00001 0.00000 -0.00008 -0.00008 2.66772 R13 2.64026 -0.00001 0.00000 0.00024 0.00024 2.64050 R14 2.85664 0.00000 0.00000 -0.00000 -0.00000 2.85664 R15 2.05105 -0.00000 0.00000 -0.00003 -0.00003 2.05102 R16 2.06104 -0.00000 0.00000 0.00000 0.00000 2.06104 R17 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R18 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R19 2.40746 0.00000 0.00000 0.00002 0.00002 2.40748 R20 2.76488 -0.00000 0.00000 -0.00003 -0.00003 2.76485 R21 2.06646 0.00000 0.00000 -0.00001 -0.00001 2.06646 R22 2.40746 0.00000 0.00000 0.00002 0.00002 2.40748 R23 2.06646 0.00000 0.00000 -0.00001 -0.00001 2.06646 R24 2.66780 -0.00001 0.00000 -0.00008 -0.00008 2.66772 R25 2.66589 -0.00000 0.00000 0.00027 0.00027 2.66616 R26 2.66164 0.00001 0.00000 -0.00020 -0.00020 2.66144 R27 2.62713 0.00001 0.00000 -0.00025 -0.00025 2.62688 R28 2.84698 0.00000 0.00000 0.00000 0.00000 2.84698 R29 2.63869 -0.00001 0.00000 0.00023 0.00023 2.63892 R30 2.05126 0.00000 0.00000 0.00003 0.00003 2.05129 R31 2.63001 0.00001 0.00000 -0.00024 -0.00024 2.62977 R32 2.84974 -0.00000 0.00000 0.00001 0.00001 2.84975 R33 2.64026 -0.00001 0.00000 0.00024 0.00024 2.64050 R34 2.05105 -0.00000 0.00000 -0.00003 -0.00003 2.05102 R35 2.85664 0.00000 0.00000 -0.00000 -0.00000 2.85664 R36 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R37 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R38 2.06104 -0.00000 0.00000 0.00000 0.00000 2.06104 R39 2.06179 0.00000 0.00000 -0.00011 -0.00011 2.06168 R40 2.06854 -0.00000 0.00000 -0.00014 -0.00014 2.06840 R41 2.06408 0.00000 0.00000 0.00025 0.00025 2.06433 R42 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R43 2.06675 0.00000 0.00000 0.00001 0.00001 2.06676 R44 2.06485 -0.00000 0.00000 -0.00002 -0.00002 2.06484 R45 2.06485 -0.00000 0.00000 -0.00002 -0.00002 2.06484 R46 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R47 2.06675 0.00000 0.00000 0.00001 0.00001 2.06676 A1 1.94375 -0.00000 0.00000 -0.00014 -0.00014 1.94360 A2 1.93781 -0.00000 0.00000 0.00020 0.00020 1.93801 A3 1.94381 0.00000 0.00000 -0.00006 -0.00006 1.94375 A4 1.87672 -0.00000 0.00000 0.00072 0.00072 1.87744 A5 1.88913 0.00000 0.00000 -0.00032 -0.00032 1.88882 A6 1.86947 -0.00000 0.00000 -0.00040 -0.00040 1.86907 A7 2.10980 0.00000 0.00000 -0.00039 -0.00039 2.10941 A8 2.11672 -0.00000 0.00000 0.00040 0.00040 2.11712 A9 2.05665 0.00000 0.00000 -0.00000 -0.00000 2.05665 A10 2.12894 -0.00000 0.00000 -0.00002 -0.00002 2.12892 A11 2.08290 0.00000 0.00000 0.00004 0.00004 2.08294 A12 2.07125 -0.00000 0.00000 -0.00001 -0.00001 2.07124 A13 2.07591 0.00000 0.00000 0.00004 0.00004 2.07596 A14 2.10441 -0.00000 0.00000 0.00002 0.00002 2.10443 A15 2.10267 0.00000 0.00000 -0.00007 -0.00007 2.10260 A16 2.10137 -0.00000 0.00000 -0.00003 -0.00003 2.10134 A17 2.03937 0.00000 0.00000 -0.00009 -0.00009 2.03927 A18 2.13925 -0.00000 0.00000 0.00014 0.00014 2.13939 A19 2.06315 0.00000 0.00000 -0.00002 -0.00002 2.06313 A20 2.14412 -0.00000 0.00000 0.00013 0.00013 2.14425 A21 2.07494 0.00000 0.00000 -0.00011 -0.00011 2.07483 A22 2.13931 0.00000 0.00000 0.00004 0.00004 2.13935 A23 2.07884 -0.00000 0.00000 -0.00004 -0.00004 2.07880 A24 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 A25 1.91960 -0.00000 0.00000 -0.00001 -0.00001 1.91959 A26 1.95403 -0.00000 0.00000 -0.00001 -0.00001 1.95403 A27 1.95845 0.00000 0.00000 0.00004 0.00004 1.95849 A28 1.88673 0.00000 0.00000 -0.00002 -0.00002 1.88671 A29 1.87108 -0.00000 0.00000 -0.00002 -0.00002 1.87107 A30 1.87042 -0.00000 0.00000 0.00001 0.00001 1.87042 A31 2.11099 0.00000 0.00000 0.00011 0.00011 2.11110 A32 2.09454 -0.00000 0.00000 -0.00001 -0.00001 2.09453 A33 2.15812 0.00000 0.00000 0.00001 0.00001 2.15813 A34 2.03038 0.00000 0.00000 0.00000 0.00000 2.03038 A35 2.09454 -0.00000 0.00000 -0.00001 -0.00001 2.09453 A36 2.03038 0.00000 0.00000 0.00000 0.00000 2.03038 A37 2.15812 0.00000 0.00000 0.00001 0.00001 2.15813 A38 2.11099 0.00000 0.00000 0.00011 0.00011 2.11110 A39 2.03937 0.00000 0.00000 -0.00009 -0.00009 2.03927 A40 2.13925 -0.00000 0.00000 0.00014 0.00014 2.13939 A41 2.10137 -0.00000 0.00000 -0.00003 -0.00003 2.10134 A42 2.07591 0.00000 0.00000 0.00004 0.00004 2.07596 A43 2.10267 0.00000 0.00000 -0.00007 -0.00007 2.10260 A44 2.10441 -0.00000 0.00000 0.00002 0.00002 2.10443 A45 2.12894 -0.00000 0.00000 -0.00002 -0.00002 2.12892 A46 2.07125 -0.00000 0.00000 -0.00001 -0.00001 2.07124 A47 2.08290 0.00000 0.00000 0.00004 0.00004 2.08294 A48 2.05665 0.00000 0.00000 -0.00000 -0.00000 2.05665 A49 2.10980 0.00000 0.00000 -0.00039 -0.00039 2.10941 A50 2.11672 -0.00000 0.00000 0.00040 0.00040 2.11712 A51 2.13931 0.00000 0.00000 0.00004 0.00004 2.13935 A52 2.07884 -0.00000 0.00000 -0.00004 -0.00004 2.07880 A53 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 A54 2.06315 0.00000 0.00000 -0.00002 -0.00002 2.06313 A55 2.14412 -0.00000 0.00000 0.00013 0.00013 2.14425 A56 2.07494 0.00000 0.00000 -0.00011 -0.00011 2.07483 A57 1.95403 -0.00000 0.00000 -0.00001 -0.00001 1.95403 A58 1.95845 0.00000 0.00000 0.00004 0.00004 1.95849 A59 1.91960 -0.00000 0.00000 -0.00001 -0.00001 1.91959 A60 1.87042 -0.00000 0.00000 0.00001 0.00001 1.87042 A61 1.88673 0.00000 0.00000 -0.00002 -0.00002 1.88671 A62 1.87108 -0.00000 0.00000 -0.00002 -0.00002 1.87107 A63 1.94375 -0.00000 0.00000 -0.00014 -0.00014 1.94360 A64 1.93781 -0.00000 0.00000 0.00020 0.00020 1.93801 A65 1.94381 0.00000 0.00000 -0.00006 -0.00006 1.94375 A66 1.87672 -0.00000 0.00000 0.00072 0.00072 1.87744 A67 1.88913 0.00000 0.00000 -0.00032 -0.00032 1.88882 A68 1.86947 -0.00000 0.00000 -0.00040 -0.00040 1.86907 A69 1.93207 0.00000 0.00000 -0.00000 -0.00000 1.93207 A70 1.94757 -0.00000 0.00000 -0.00003 -0.00003 1.94754 A71 1.93939 -0.00000 0.00000 -0.00000 -0.00000 1.93939 A72 1.88459 -0.00000 0.00000 -0.00000 -0.00000 1.88458 A73 1.89723 0.00000 0.00000 0.00004 0.00004 1.89727 A74 1.86038 0.00000 0.00000 0.00000 0.00000 1.86038 A75 1.93939 -0.00000 0.00000 -0.00000 -0.00000 1.93939 A76 1.93207 0.00000 0.00000 -0.00000 -0.00000 1.93207 A77 1.94757 -0.00000 0.00000 -0.00003 -0.00003 1.94754 A78 1.89723 0.00000 0.00000 0.00004 0.00004 1.89727 A79 1.86038 0.00000 0.00000 0.00000 0.00000 1.86038 A80 1.88459 -0.00000 0.00000 -0.00000 -0.00000 1.88458 D1 2.82457 0.00000 0.00000 0.03315 0.03315 2.85772 D2 -0.31943 0.00000 0.00000 0.03436 0.03436 -0.28506 D3 -1.36780 0.00000 0.00000 0.03410 0.03410 -1.33371 D4 1.77138 0.00000 0.00000 0.03531 0.03531 1.80670 D5 0.71390 0.00000 0.00000 0.03369 0.03369 0.74759 D6 -2.43010 0.00000 0.00000 0.03491 0.03491 -2.39519 D7 3.13364 0.00000 0.00000 0.00149 0.00149 3.13513 D8 -0.02241 0.00000 0.00000 0.00159 0.00159 -0.02082 D9 -0.00563 0.00000 0.00000 0.00032 0.00032 -0.00531 D10 3.12151 0.00000 0.00000 0.00042 0.00042 3.12192 D11 -3.11051 -0.00000 0.00000 -0.00153 -0.00153 -3.11204 D12 0.04055 -0.00000 0.00000 -0.00166 -0.00166 0.03889 D13 0.02875 -0.00000 0.00000 -0.00035 -0.00035 0.02840 D14 -3.10338 -0.00000 0.00000 -0.00048 -0.00048 -3.10386 D15 -0.03186 0.00000 0.00000 -0.00006 -0.00006 -0.03192 D16 3.13035 0.00000 0.00000 0.00014 0.00014 3.13049 D17 3.12410 0.00000 0.00000 -0.00016 -0.00016 3.12393 D18 0.00312 0.00000 0.00000 0.00004 0.00004 0.00316 D19 0.04764 -0.00000 0.00000 -0.00017 -0.00017 0.04747 D20 3.10554 -0.00000 0.00000 0.00002 0.00002 3.10556 D21 -3.11455 -0.00000 0.00000 -0.00037 -0.00037 -3.11492 D22 -0.05665 -0.00000 0.00000 -0.00018 -0.00018 -0.05682 D23 -2.25212 -0.00000 0.00000 -0.00069 -0.00069 -2.25281 D24 -0.14215 -0.00000 0.00000 -0.00065 -0.00065 -0.14280 D25 1.95729 -0.00000 0.00000 -0.00067 -0.00067 1.95662 D26 0.91041 -0.00000 0.00000 -0.00049 -0.00049 0.90992 D27 3.02038 -0.00000 0.00000 -0.00044 -0.00044 3.01993 D28 -1.16337 -0.00000 0.00000 -0.00047 -0.00047 -1.16384 D29 -0.02575 0.00000 0.00000 0.00015 0.00015 -0.02560 D30 3.06781 0.00000 0.00000 0.00024 0.00024 3.06805 D31 -3.07872 -0.00000 0.00000 -0.00005 -0.00005 -3.07877 D32 0.01484 -0.00000 0.00000 0.00005 0.00005 0.01488 D33 2.22964 0.00000 0.00000 0.00066 0.00066 2.23030 D34 -0.99762 0.00000 0.00000 0.00085 0.00085 -0.99676 D35 -0.01312 0.00000 0.00000 0.00012 0.00012 -0.01300 D36 3.11908 0.00000 0.00000 0.00025 0.00025 3.11933 D37 -3.10863 0.00000 0.00000 0.00002 0.00002 -3.10860 D38 0.02357 0.00000 0.00000 0.00015 0.00015 0.02372 D39 -2.72820 -0.00000 0.00000 0.00040 0.00040 -2.72779 D40 -0.63023 -0.00000 0.00000 0.00037 0.00037 -0.62986 D41 1.47386 -0.00000 0.00000 0.00041 0.00041 1.47427 D42 0.36506 -0.00000 0.00000 0.00050 0.00050 0.36556 D43 2.46303 -0.00000 0.00000 0.00046 0.00046 2.46349 D44 -1.71607 -0.00000 0.00000 0.00050 0.00050 -1.71557 D45 3.11303 0.00000 0.00000 -0.00002 -0.00002 3.11301 D46 -0.04759 -0.00000 0.00000 -0.00025 -0.00025 -0.04784 D47 -3.12776 -0.00001 0.00000 0.00002 0.00002 -3.12774 D48 0.03150 0.00000 0.00000 0.00024 0.00024 0.03174 D49 0.03150 0.00000 0.00000 0.00024 0.00024 0.03174 D50 -3.09242 0.00001 0.00000 0.00045 0.00045 -3.09197 D51 3.11303 0.00000 0.00000 -0.00002 -0.00002 3.11301 D52 -0.04759 -0.00000 0.00000 -0.00025 -0.00025 -0.04784 D53 2.22964 0.00000 0.00000 0.00066 0.00066 2.23030 D54 -0.99762 0.00000 0.00000 0.00085 0.00085 -0.99676 D55 3.10554 -0.00000 0.00000 0.00002 0.00002 3.10556 D56 -0.05665 -0.00000 0.00000 -0.00018 -0.00018 -0.05682 D57 0.04764 -0.00000 0.00000 -0.00017 -0.00017 0.04747 D58 -3.11455 -0.00000 0.00000 -0.00037 -0.00037 -3.11492 D59 -3.07872 -0.00000 0.00000 -0.00005 -0.00005 -3.07877 D60 0.01484 -0.00000 0.00000 0.00005 0.00005 0.01488 D61 -0.02575 0.00000 0.00000 0.00015 0.00015 -0.02560 D62 3.06781 0.00000 0.00000 0.00024 0.00024 3.06805 D63 -0.03186 0.00000 0.00000 -0.00006 -0.00006 -0.03192 D64 3.12410 0.00000 0.00000 -0.00016 -0.00016 3.12393 D65 3.13035 0.00000 0.00000 0.00014 0.00014 3.13049 D66 0.00312 0.00000 0.00000 0.00004 0.00004 0.00316 D67 3.02038 -0.00000 0.00000 -0.00044 -0.00044 3.01993 D68 -1.16337 -0.00000 0.00000 -0.00047 -0.00047 -1.16384 D69 0.91041 -0.00000 0.00000 -0.00049 -0.00049 0.90992 D70 -0.14215 -0.00000 0.00000 -0.00065 -0.00065 -0.14280 D71 1.95729 -0.00000 0.00000 -0.00067 -0.00067 1.95662 D72 -2.25212 -0.00000 0.00000 -0.00069 -0.00069 -2.25281 D73 -0.00563 0.00000 0.00000 0.00032 0.00032 -0.00531 D74 3.13364 0.00000 0.00000 0.00149 0.00149 3.13513 D75 3.12151 0.00000 0.00000 0.00042 0.00042 3.12192 D76 -0.02241 0.00000 0.00000 0.00159 0.00159 -0.02082 D77 0.02875 -0.00000 0.00000 -0.00035 -0.00035 0.02840 D78 -3.10338 -0.00000 0.00000 -0.00048 -0.00048 -3.10386 D79 -3.11051 -0.00000 0.00000 -0.00153 -0.00153 -3.11204 D80 0.04055 -0.00000 0.00000 -0.00166 -0.00166 0.03889 D81 2.82457 0.00000 0.00000 0.03315 0.03315 2.85772 D82 -1.36780 0.00000 0.00000 0.03410 0.03410 -1.33371 D83 0.71390 0.00000 0.00000 0.03369 0.03369 0.74759 D84 -0.31943 0.00000 0.00000 0.03436 0.03436 -0.28506 D85 1.77138 0.00000 0.00000 0.03531 0.03531 1.80670 D86 -2.43010 0.00000 0.00000 0.03491 0.03491 -2.39519 D87 -0.01312 0.00000 0.00000 0.00012 0.00012 -0.01300 D88 -3.10863 0.00000 0.00000 0.00002 0.00002 -3.10860 D89 3.11908 0.00000 0.00000 0.00025 0.00025 3.11933 D90 0.02357 0.00000 0.00000 0.00015 0.00015 0.02372 D91 -0.63023 -0.00000 0.00000 0.00037 0.00037 -0.62986 D92 1.47386 -0.00000 0.00000 0.00041 0.00041 1.47427 D93 -2.72820 -0.00000 0.00000 0.00040 0.00040 -2.72779 D94 2.46303 -0.00000 0.00000 0.00046 0.00046 2.46349 D95 -1.71607 -0.00000 0.00000 0.00050 0.00050 -1.71557 D96 0.36506 -0.00000 0.00000 0.00050 0.00050 0.36556 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.069362 0.001800 NO RMS Displacement 0.011168 0.001200 NO Predicted change in Energy=-3.726137D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.508 -DE/DX = 0.0 ! ! R2 R(1,44) 1.091 -DE/DX = 0.0 ! ! R3 R(1,45) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,46) 1.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3965 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3916 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3901 -DE/DX = 0.0 ! ! R8 R(3,43) 1.0855 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4109 -DE/DX = 0.0 ! ! R10 R(4,39) 1.5066 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4084 -DE/DX = 0.0 ! ! R12 R(5,13) 1.4117 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3973 -DE/DX = 0.0 ! ! R14 R(6,9) 1.5117 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0854 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0907 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0914 -DE/DX = 0.0 ! ! R18 R(9,12) 1.093 -DE/DX = 0.0 ! ! R19 R(13,14) 1.274 -DE/DX = 0.0 ! ! R20 R(14,15) 1.4631 -DE/DX = 0.0 ! ! R21 R(14,38) 1.0935 -DE/DX = 0.0 ! ! R22 R(15,16) 1.274 -DE/DX = 0.0 ! ! R23 R(15,37) 1.0935 -DE/DX = 0.0 ! ! R24 R(16,17) 1.4117 -DE/DX = 0.0 ! ! R25 R(17,18) 1.4109 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4084 -DE/DX = 0.0 ! ! R27 R(18,19) 1.3901 -DE/DX = 0.0 ! ! R28 R(18,33) 1.5066 -DE/DX = 0.0 ! ! R29 R(19,20) 1.3965 -DE/DX = 0.0 ! ! R30 R(19,32) 1.0855 -DE/DX = 0.0 ! ! R31 R(20,21) 1.3916 -DE/DX = 0.0 ! ! R32 R(20,28) 1.508 -DE/DX = 0.0 ! ! R33 R(21,22) 1.3973 -DE/DX = 0.0 ! ! R34 R(21,27) 1.0854 -DE/DX = 0.0 ! ! R35 R(22,23) 1.5117 -DE/DX = 0.0 ! ! R36 R(23,24) 1.0914 -DE/DX = 0.0 ! ! R37 R(23,25) 1.093 -DE/DX = 0.0 ! ! R38 R(23,26) 1.0907 -DE/DX = 0.0 ! ! R39 R(28,29) 1.091 -DE/DX = 0.0 ! ! R40 R(28,30) 1.0945 -DE/DX = 0.0 ! ! R41 R(28,31) 1.0924 -DE/DX = 0.0 ! ! R42 R(33,34) 1.0905 -DE/DX = 0.0 ! ! R43 R(33,35) 1.0937 -DE/DX = 0.0 ! ! R44 R(33,36) 1.0927 -DE/DX = 0.0 ! ! R45 R(39,40) 1.0927 -DE/DX = 0.0 ! ! R46 R(39,41) 1.0905 -DE/DX = 0.0 ! ! R47 R(39,42) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,44) 111.3603 -DE/DX = 0.0 ! ! A2 A(2,1,45) 111.04 -DE/DX = 0.0 ! ! A3 A(2,1,46) 111.3689 -DE/DX = 0.0 ! ! A4 A(44,1,45) 107.5693 -DE/DX = 0.0 ! ! A5 A(44,1,46) 108.2211 -DE/DX = 0.0 ! ! A6 A(45,1,46) 107.09 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8603 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.3022 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.8374 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.9781 -DE/DX = 0.0 ! ! A11 A(2,3,43) 119.3436 -DE/DX = 0.0 ! ! A12 A(4,3,43) 118.6733 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.9437 -DE/DX = 0.0 ! ! A14 A(3,4,39) 120.5752 -DE/DX = 0.0 ! ! A15 A(5,4,39) 120.4702 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.3977 -DE/DX = 0.0 ! ! A17 A(4,5,13) 116.8418 -DE/DX = 0.0 ! ! A18 A(6,5,13) 122.578 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.2084 -DE/DX = 0.0 ! ! A20 A(5,6,9) 122.8567 -DE/DX = 0.0 ! ! A21 A(7,6,9) 118.8792 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.5758 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.1064 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.3157 -DE/DX = 0.0 ! ! A25 A(6,9,10) 109.9841 -DE/DX = 0.0 ! ! A26 A(6,9,11) 111.9575 -DE/DX = 0.0 ! ! A27 A(6,9,12) 112.2134 -DE/DX = 0.0 ! ! A28 A(10,9,11) 108.1007 -DE/DX = 0.0 ! ! A29 A(10,9,12) 107.2042 -DE/DX = 0.0 ! ! A30 A(11,9,12) 107.1674 -DE/DX = 0.0 ! ! A31 A(5,13,14) 120.9572 -DE/DX = 0.0 ! ! A32 A(13,14,15) 120.0077 -DE/DX = 0.0 ! ! A33 A(13,14,38) 123.6516 -DE/DX = 0.0 ! ! A34 A(15,14,38) 116.3321 -DE/DX = 0.0 ! ! A35 A(14,15,16) 120.0077 -DE/DX = 0.0 ! ! A36 A(14,15,37) 116.3321 -DE/DX = 0.0 ! ! A37 A(16,15,37) 123.6516 -DE/DX = 0.0 ! ! A38 A(15,16,17) 120.9572 -DE/DX = 0.0 ! ! A39 A(16,17,18) 116.8418 -DE/DX = 0.0 ! ! A40 A(16,17,22) 122.578 -DE/DX = 0.0 ! ! A41 A(18,17,22) 120.3977 -DE/DX = 0.0 ! ! A42 A(17,18,19) 118.9437 -DE/DX = 0.0 ! ! A43 A(17,18,33) 120.4702 -DE/DX = 0.0 ! ! A44 A(19,18,33) 120.5752 -DE/DX = 0.0 ! ! A45 A(18,19,20) 121.9781 -DE/DX = 0.0 ! ! A46 A(18,19,32) 118.6733 -DE/DX = 0.0 ! ! A47 A(20,19,32) 119.3436 -DE/DX = 0.0 ! ! A48 A(19,20,21) 117.8374 -DE/DX = 0.0 ! ! A49 A(19,20,28) 120.8603 -DE/DX = 0.0 ! ! A50 A(21,20,28) 121.3022 -DE/DX = 0.0 ! ! A51 A(20,21,22) 122.5758 -DE/DX = 0.0 ! ! A52 A(20,21,27) 119.1064 -DE/DX = 0.0 ! ! A53 A(22,21,27) 118.3157 -DE/DX = 0.0 ! ! A54 A(17,22,21) 118.2084 -DE/DX = 0.0 ! ! A55 A(17,22,23) 122.8567 -DE/DX = 0.0 ! ! A56 A(21,22,23) 118.8792 -DE/DX = 0.0 ! ! A57 A(22,23,24) 111.9575 -DE/DX = 0.0 ! ! A58 A(22,23,25) 112.2134 -DE/DX = 0.0 ! ! A59 A(22,23,26) 109.9841 -DE/DX = 0.0 ! ! A60 A(24,23,25) 107.1674 -DE/DX = 0.0 ! ! A61 A(24,23,26) 108.1007 -DE/DX = 0.0 ! ! A62 A(25,23,26) 107.2042 -DE/DX = 0.0 ! ! A63 A(20,28,29) 111.3603 -DE/DX = 0.0 ! ! A64 A(20,28,30) 111.04 -DE/DX = 0.0 ! ! A65 A(20,28,31) 111.3689 -DE/DX = 0.0 ! ! A66 A(29,28,30) 107.5693 -DE/DX = 0.0 ! ! A67 A(29,28,31) 108.2211 -DE/DX = 0.0 ! ! A68 A(30,28,31) 107.09 -DE/DX = 0.0 ! ! A69 A(18,33,34) 110.6994 -DE/DX = 0.0 ! ! A70 A(18,33,35) 111.5857 -DE/DX = 0.0 ! ! A71 A(18,33,36) 111.1191 -DE/DX = 0.0 ! ! A72 A(34,33,35) 107.9786 -DE/DX = 0.0 ! ! A73 A(34,33,36) 108.7053 -DE/DX = 0.0 ! ! A74 A(35,33,36) 106.5921 -DE/DX = 0.0 ! ! A75 A(4,39,40) 111.1191 -DE/DX = 0.0 ! ! A76 A(4,39,41) 110.6994 -DE/DX = 0.0 ! ! A77 A(4,39,42) 111.5857 -DE/DX = 0.0 ! ! A78 A(40,39,41) 108.7053 -DE/DX = 0.0 ! ! A79 A(40,39,42) 106.5921 -DE/DX = 0.0 ! ! A80 A(41,39,42) 107.9786 -DE/DX = 0.0 ! ! D1 D(44,1,2,3) 163.7351 -DE/DX = 0.0 ! ! D2 D(44,1,2,7) -16.333 -DE/DX = 0.0 ! ! D3 D(45,1,2,3) -76.4158 -DE/DX = 0.0 ! ! D4 D(45,1,2,7) 103.5161 -DE/DX = 0.0 ! ! D5 D(46,1,2,3) 42.834 -DE/DX = 0.0 ! ! D6 D(46,1,2,7) -137.2342 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.6298 -DE/DX = 0.0 ! ! D8 D(1,2,3,43) -1.1928 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.3043 -DE/DX = 0.0 ! ! D10 D(7,2,3,43) 178.873 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -178.3066 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 2.2283 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 1.6273 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -177.8378 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -1.8291 -DE/DX = 0.0 ! ! D16 D(2,3,4,39) 179.3637 -DE/DX = 0.0 ! ! D17 D(43,3,4,5) 178.9882 -DE/DX = 0.0 ! ! D18 D(43,3,4,39) 0.1811 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 2.7196 -DE/DX = 0.0 ! ! D20 D(3,4,5,13) 177.9358 -DE/DX = 0.0 ! ! D21 D(39,4,5,6) -178.4719 -DE/DX = 0.0 ! ! D22 D(39,4,5,13) -3.2558 -DE/DX = 0.0 ! ! D23 D(3,4,39,40) -129.0766 -DE/DX = 0.0 ! ! D24 D(3,4,39,41) -8.1819 -DE/DX = 0.0 ! ! D25 D(3,4,39,42) 112.1059 -DE/DX = 0.0 ! ! D26 D(5,4,39,40) 52.1345 -DE/DX = 0.0 ! ! D27 D(5,4,39,41) 173.0293 -DE/DX = 0.0 ! ! D28 D(5,4,39,42) -66.6829 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -1.4669 -DE/DX = 0.0 ! ! D30 D(4,5,6,9) 175.7866 -DE/DX = 0.0 ! ! D31 D(13,5,6,7) -176.4007 -DE/DX = 0.0 ! ! D32 D(13,5,6,9) 0.8528 -DE/DX = 0.0 ! ! D33 D(4,5,13,14) 127.7866 -DE/DX = 0.0 ! ! D34 D(6,5,13,14) -57.1104 -DE/DX = 0.0 ! ! D35 D(5,6,7,2) -0.7446 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) 178.7245 -DE/DX = 0.0 ! ! D37 D(9,6,7,2) -178.1099 -DE/DX = 0.0 ! ! D38 D(9,6,7,8) 1.3592 -DE/DX = 0.0 ! ! D39 D(5,6,9,10) -156.2911 -DE/DX = 0.0 ! ! D40 D(5,6,9,11) -36.0882 -DE/DX = 0.0 ! ! D41 D(5,6,9,12) 84.4692 -DE/DX = 0.0 ! ! D42 D(7,6,9,10) 20.9448 -DE/DX = 0.0 ! ! D43 D(7,6,9,11) 141.1477 -DE/DX = 0.0 ! ! D44 D(7,6,9,12) -98.2949 -DE/DX = 0.0 ! ! D45 D(5,13,14,15) 178.3623 -DE/DX = 0.0 ! ! D46 D(5,13,14,38) -2.7408 -DE/DX = 0.0 ! ! D47 D(13,14,15,16) -179.2061 -DE/DX = 0.0 ! ! D48 D(13,14,15,37) 1.8184 -DE/DX = 0.0 ! ! D49 D(38,14,15,16) 1.8184 -DE/DX = 0.0 ! ! D50 D(38,14,15,37) -177.157 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) 178.3623 -DE/DX = 0.0 ! ! D52 D(37,15,16,17) -2.7408 -DE/DX = 0.0 ! ! D53 D(15,16,17,18) 127.7866 -DE/DX = 0.0 ! ! D54 D(15,16,17,22) -57.1104 -DE/DX = 0.0 ! ! D55 D(16,17,18,19) 177.9358 -DE/DX = 0.0 ! ! D56 D(16,17,18,33) -3.2558 -DE/DX = 0.0 ! ! D57 D(22,17,18,19) 2.7196 -DE/DX = 0.0 ! ! D58 D(22,17,18,33) -178.4719 -DE/DX = 0.0 ! ! D59 D(16,17,22,21) -176.4007 -DE/DX = 0.0 ! ! D60 D(16,17,22,23) 0.8528 -DE/DX = 0.0 ! ! D61 D(18,17,22,21) -1.4669 -DE/DX = 0.0 ! ! D62 D(18,17,22,23) 175.7866 -DE/DX = 0.0 ! ! D63 D(17,18,19,20) -1.8291 -DE/DX = 0.0 ! ! D64 D(17,18,19,32) 178.9882 -DE/DX = 0.0 ! ! D65 D(33,18,19,20) 179.3637 -DE/DX = 0.0 ! ! D66 D(33,18,19,32) 0.1811 -DE/DX = 0.0 ! ! D67 D(17,18,33,34) 173.0293 -DE/DX = 0.0 ! ! D68 D(17,18,33,35) -66.6829 -DE/DX = 0.0 ! ! D69 D(17,18,33,36) 52.1345 -DE/DX = 0.0 ! ! D70 D(19,18,33,34) -8.1819 -DE/DX = 0.0 ! ! D71 D(19,18,33,35) 112.1059 -DE/DX = 0.0 ! ! D72 D(19,18,33,36) -129.0766 -DE/DX = 0.0 ! ! D73 D(18,19,20,21) -0.3043 -DE/DX = 0.0 ! ! D74 D(18,19,20,28) 179.6298 -DE/DX = 0.0 ! ! D75 D(32,19,20,21) 178.873 -DE/DX = 0.0 ! ! D76 D(32,19,20,28) -1.1928 -DE/DX = 0.0 ! ! D77 D(19,20,21,22) 1.6273 -DE/DX = 0.0 ! ! D78 D(19,20,21,27) -177.8378 -DE/DX = 0.0 ! ! D79 D(28,20,21,22) -178.3066 -DE/DX = 0.0 ! ! D80 D(28,20,21,27) 2.2283 -DE/DX = 0.0 ! ! D81 D(19,20,28,29) 163.7351 -DE/DX = 0.0 ! ! D82 D(19,20,28,30) -76.4158 -DE/DX = 0.0 ! ! D83 D(19,20,28,31) 42.834 -DE/DX = 0.0 ! ! D84 D(21,20,28,29) -16.333 -DE/DX = 0.0 ! ! D85 D(21,20,28,30) 103.5161 -DE/DX = 0.0 ! ! D86 D(21,20,28,31) -137.2342 -DE/DX = 0.0 ! ! D87 D(20,21,22,17) -0.7446 -DE/DX = 0.0 ! ! D88 D(20,21,22,23) -178.1099 -DE/DX = 0.0 ! ! D89 D(27,21,22,17) 178.7245 -DE/DX = 0.0 ! ! D90 D(27,21,22,23) 1.3592 -DE/DX = 0.0 ! ! D91 D(17,22,23,24) -36.0882 -DE/DX = 0.0 ! ! D92 D(17,22,23,25) 84.4692 -DE/DX = 0.0 ! ! D93 D(17,22,23,26) -156.2911 -DE/DX = 0.0 ! ! D94 D(21,22,23,24) 141.1477 -DE/DX = 0.0 ! ! D95 D(21,22,23,25) -98.2949 -DE/DX = 0.0 ! ! D96 D(21,22,23,26) 20.9448 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.337979D-01 0.859057D-01 0.286551D+00 x -0.280166D-01 -0.712112D-01 -0.237535D+00 y -0.189037D-01 -0.480485D-01 -0.160273D+00 z 0.124628D-03 0.316773D-03 0.105664D-02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.391822D+03 0.580620D+02 0.646027D+02 aniso 0.290338D+03 0.430237D+02 0.478703D+02 xx 0.304676D+03 0.451483D+02 0.502342D+02 yx 0.857258D+01 0.127033D+01 0.141343D+01 yy 0.298226D+03 0.441926D+02 0.491709D+02 zx -0.323511D+02 -0.479393D+01 -0.533397D+01 zy 0.496735D+02 0.736086D+01 0.819006D+01 zz 0.572564D+03 0.848453D+02 0.944031D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00204018 0.00451284 -0.00821336 6 2.36242765 1.59514262 0.00660947 6 4.20510715 1.29990827 -1.85888240 6 6.39225285 2.75481953 -1.89678801 6 6.72418147 4.63378514 -0.03499943 6 4.91784813 4.95277929 1.89365756 6 2.77937851 3.40444792 1.86927207 1 1.40501901 3.61992945 3.37642893 6 5.25224949 6.81023925 4.03804199 1 4.12081893 6.22621244 5.65873424 1 7.21920635 6.94260776 4.64399069 1 4.64353169 8.71559247 3.52271240 7 9.01225879 6.00402248 -0.10065239 6 9.01378985 8.41143538 -0.11507093 6 11.40891183 9.79272081 -0.11507093 7 11.41044288 12.20013371 -0.10065239 6 13.69852021 13.57037106 -0.03499943 6 14.03044883 15.44933666 -1.89678801 6 16.21759453 16.90424792 -1.85888240 6 18.06027402 16.60901357 0.00660947 6 17.64332316 14.79970827 1.86927207 6 15.50485354 13.25137690 1.89365756 6 15.17045218 11.39391694 4.03804199 1 13.20349533 11.26154843 4.64399069 1 15.77916999 9.48856372 3.52271240 1 16.30188274 11.97794375 5.65873424 1 19.01768266 14.58422674 3.37642893 6 20.42474185 18.19964335 -0.00821336 1 21.35241940 18.18373168 1.83302122 1 21.78529683 17.49405249 -1.39741242 1 20.00980754 20.15944136 -0.50563371 1 16.47892643 18.32655167 -3.31367474 6 12.06827819 15.83696301 -3.92284929 1 12.50880923 17.50183181 -5.05448577 1 11.95757732 14.21192352 -5.19503865 1 10.18814814 16.07260726 -3.10235646 1 13.12792500 8.64677492 -0.16060054 1 7.29477668 9.55738127 -0.16060054 6 8.35442348 2.36719318 -3.92284929 1 10.23455353 2.13154893 -3.10235646 1 7.91389245 0.70232438 -5.05448578 1 8.46512436 3.99223267 -5.19503865 1 3.94377524 -0.12239548 -3.31367474 1 -0.92971773 0.02042452 1.83302122 1 -1.36259515 0.71010371 -1.39741242 1 0.41289414 -1.95528517 -0.50563371 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.337979D-01 0.859057D-01 0.286551D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.337979D-01 0.859057D-01 0.286551D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.391822D+03 0.580620D+02 0.646027D+02 aniso 0.290338D+03 0.430237D+02 0.478703D+02 xx 0.429924D+03 0.637082D+02 0.708850D+02 yx 0.152135D+03 0.225441D+02 0.250837D+02 yy 0.434938D+03 0.644512D+02 0.717116D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.310604D+03 0.460267D+02 0.512117D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-311+G(2d,p)\C20H24N2\ESSELMAN\24-Ma y-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C20H24N2 dimine glyoxal mesitylamine (MeOH)\\0,1\C,0.00 21592275,0.0045734439,0.0004247289\C,0.0014329532,0.0015677458,1.50844 02199\C,1.1994395021,-0.0042639101,2.2257256263\C,1.225426167,0.002248 7592,3.6156845841\C,0.0048209442,0.0544561552,4.3210529916\C,-1.220635 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THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 11 hours 14 minutes 30.4 seconds. Elapsed time: 0 days 0 hours 42 minutes 21.0 seconds. File lengths (MBytes): RWF= 1478 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 21:10:08 2025.